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

• ChemBase编号: 407838
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.627092
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20483121
• LogD (pH = 7.4): 0.46029553
• Log P: 0.4900643
• 摩尔折射率: 104.0518 cm^3
• 极化性: 40.138515 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.6
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6