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

• ChemBase ID: 480864
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCc1c([nH]nc1C)C)cc2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H27N5O3/c1-12-17(13(2)25-24-12)9-10-22-20(28)14-3-8-19-18(11-14)23-21(29)26(19)15-4-6-16(27)7-5-15/h3,8,11,15-16,27H,4-7,9-10H2,1-2H3,(H,22,28)(H,23,29)(H,24,25)/t15-,16-
• InChIKey: HHGDLGPEFUQFFE-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.729067
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.3221335
• LogD (pH = 7.4): 1.3254821
• Log P: 1.325527
• Molar Refractivity: 112.5657 cm^3
• Polarizability: 41.177517 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: 1.23
• LOG S: -4.09
• Polar Surface Area: 115.8 Å^2
• Rotatable Bonds: 5