5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(5-oxo-1-propylpyrrolidin-3-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 504576
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C19H22N6O2/c1-2-7-24-10-13(9-18(24)26)21-19(27)16-8-14(22-23-16)11-25-12-20-15-5-3-4-6-17(15)25/h3-6,8,12-13H,2,7,9-11H2,1H3,(H,21,27)(H,22,23)
• InChIKey: LLMWJQABYFZAAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(5-oxo-1-propylpyrrolidin-3-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-(5-oxo-1-propylpyrrolidin-3-yl)-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-(5-oxo-1-propylpyrrolidin-3-yl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.602439
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.72974074
• LogD (pH = 7.4): 0.9838511
• Log P: 1.014983
• 摩尔折射率: 101.0192 cm^3
• 极化性: 39.023933 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: -0.26
• LOG S: -2.96
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6