N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 829326
• Molecular Formular: C21H25N5O3
• Molecular Mass: 395.4549
• Monoisotopic Mass: 395.19573969
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1n[nH]c(c1)C1CC1)cc2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C21H25N5O3/c27-16-6-4-15(5-7-16)26-19-8-3-13(9-18(19)23-21(26)29)20(28)22-11-14-10-17(25-24-14)12-1-2-12/h3,8-10,12,15-16,27H,1-2,4-7,11H2,(H,22,28)(H,23,29)(H,24,25)/t15-,16-
• InChIKey: NYFJSXCUUVWGNG-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(trans-4-hydroxycyclohexyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.707381
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.4106144
• LogD (pH = 7.4): 1.4107332
• Log P: 1.4107368
• Molar Refractivity: 109.8904 cm^3
• Polarizability: 40.535046 Å^3
• Polar Surface Area: 110.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.44
• LOG S: -3.87
• Polar Surface Area: 115.8 Å^2
• Rotatable Bonds: 5