5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 407838
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C1CC1
• Canonical SMILES: O=C1CC(CN1C1CC1)CNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C20H22N6O2/c27-19-7-13(10-26(19)15-5-6-15)9-21-20(28)17-8-14(23-24-17)11-25-12-22-16-3-1-2-4-18(16)25/h1-4,8,12-13,15H,5-7,9-11H2,(H,21,28)(H,23,24)
• InChIKey: IPKQIMNVMNHJJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.627092
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.20483121
• LogD (pH = 7.4): 0.46029553
• Log P: 0.4900643
• Molar Refractivity: 104.0518 cm^3
• Polarizability: 40.138515 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.78
• LOG S: -2.6
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 6