5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 774372
• 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)NCCC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C19H22N6O2/c26-18(24-9-3-4-10-24)7-8-20-19(27)16-11-14(22-23-16)12-25-13-21-15-5-1-2-6-17(15)25/h1-2,5-6,11,13H,3-4,7-10,12H2,(H,20,27)(H,22,23)
• InChIKey: JHZMPJLMFNAMRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.626495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.36797476
• LogD (pH = 7.4): 0.62340707
• Log P: 0.653208
• 摩尔折射率: 101.5864 cm^3
• 极化性: 39.02394 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: -0.29
• LOG S: -2.93
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6