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

• ChemBase编号: 766661
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C
• Canonical SMILES: Cc1nn(c(c1)C)C(CNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C
• InChI: InChI=1S/C20H23N7O/c1-13-8-14(2)27(25-13)15(3)10-21-20(28)18-9-16(23-24-18)11-26-12-22-17-6-4-5-7-19(17)26/h4-9,12,15H,10-11H2,1-3H3,(H,21,28)(H,23,24)
• InChIKey: WGHVMBXINLFYHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.620039
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5810689
• LogD (pH = 7.4): 1.8389076
• Log P: 1.8690925
• 摩尔折射率: 118.7982 cm^3
• 极化性: 41.09697 Å^3
• 极化表面积: 93.42 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: 0.98
• LOG S: -2.79
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 6