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

• ChemBase编号: 770834
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C
• InChI: InChI=1S/C19H21N7O/c1-24(8-7-14-10-21-25(2)11-14)19(27)17-9-15(22-23-17)12-26-13-20-16-5-3-4-6-18(16)26/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,22,23)
• InChIKey: NRLSKRNDRRZJAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.520191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2714589
• LogD (pH = 7.4): 1.5477676
• Log P: 1.5566754
• 摩尔折射率: 114.8135 cm^3
• 极化性: 39.332977 Å^3
• 极化表面积: 84.63 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: 6
• 质子供体: 1
• Log P: 0.53
• LOG S: -4.31
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 6