5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2-(pyrrolidin-1-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 461537
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCC(N1CCCC1)C
• Canonical SMILES: CC(N1CCCC1)CNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C19H24N6O/c1-14(24-8-4-5-9-24)11-20-19(26)17-10-15(22-23-17)12-25-13-21-16-6-2-3-7-18(16)25/h2-3,6-7,10,13-14H,4-5,8-9,11-12H2,1H3,(H,20,26)(H,22,23)
• InChIKey: RIGMOSIKVYSVTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2-(pyrrolidin-1-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[2-(pyrrolidin-1-yl)propyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-(2-pyrrolidin-1-ylpropyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.648893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3807276
• LogD (pH = 7.4): 0.6537734
• Log P: 1.1867194
• 摩尔折射率: 101.6247 cm^3
• 极化性: 39.33626 Å^3
• 极化表面积: 78.84 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: 0.11
• LOG S: -3.17
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6