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

• ChemBase编号: 685734
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NC(c1nccc(c1)C)CC
• Canonical SMILES: CCC(c1nccc(c1)C)NC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C21H22N6O/c1-3-16(18-10-14(2)8-9-22-18)24-21(28)19-11-15(25-26-19)12-27-13-23-17-6-4-5-7-20(17)27/h4-11,13,16H,3,12H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: WTPBFSQWCZLINL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.58084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7226472
• LogD (pH = 7.4): 3.0515897
• Log P: 3.0849855
• 摩尔折射率: 107.6384 cm^3
• 极化性: 41.62955 Å^3
• 极化表面积: 88.49 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: 1.38
• LOG S: -1.81
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6