3-cyclopropyl-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 401692
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1cc(n[nH]1)C1CC1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C17H19N5O2/c1-21-14-6-3-10(7-15(14)22(2)17(21)24)9-18-16(23)13-8-12(19-20-13)11-4-5-11/h3,6-8,11H,4-5,9H2,1-2H3,(H,18,23)(H,19,20)
• InChIKey: FUZPCGSDQRXOEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-cyclopropyl-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.711886
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1694307
• LogD (pH = 7.4): 1.167487
• Log P: 1.1695491
• Molar Refractivity: 90.3699 cm^3
• Polarizability: 33.272408 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.17
• LOG S: -3.42
• Polar Surface Area: 84.71 Å^2
• Rotatable Bonds: 4