5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[2-(2-oxopiperidin-1-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 463169
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NCCN1C(=O)CCCC1
• Canonical SMILES: O=C1CCCCN1CCNC(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C20H24N6O2/c1-14-22-16-6-2-3-7-18(16)26(14)13-15-12-17(24-23-15)20(28)21-9-11-25-10-5-4-8-19(25)27/h2-3,6-7,12H,4-5,8-11,13H2,1H3,(H,21,28)(H,23,24)
• InChIKey: GFMBJYZOHMNKOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[2-(2-oxopiperidin-1-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-[2-(2-oxopiperidin-1-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-[2-(2-oxo-1-piperidinyl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.617958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27897656
• LogD (pH = 7.4): 0.8868829
• Log P: 0.9321802
• 摩尔折射率: 105.8731 cm^3
• 极化性: 40.78434 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: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -4.49
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6