5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2-(4-methylpiperidin-1-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 488258
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCCN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)CCNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C20H26N6O/c1-15-6-9-25(10-7-15)11-8-21-20(27)18-12-16(23-24-18)13-26-14-22-17-4-2-3-5-19(17)26/h2-5,12,14-15H,6-11,13H2,1H3,(H,21,27)(H,23,24)
• InChIKey: STCHNNCLEFPEDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2-(4-methylpiperidin-1-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[2-(4-methylpiperidin-1-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-[2-(4-methylpiperidin-1-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.638773
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.86865026
• LogD (pH = 7.4): 1.1791064
• Log P: 1.5962161
• 摩尔折射率: 106.3555 cm^3
• 极化性: 41.17922 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: 0.82
• LOG S: -2.57
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6