5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 586713
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(n[nH]c(c1)Cn1c2c(nc1)cc(c(c2)C)C)C(=O)NCCn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)CCNC(=O)c1n[nH]c(c1)Cn1cnc2c1cc(C)c(c2)C
• InChI: InChI=1S/C20H23N7O/c1-13-9-23-27(10-13)5-4-21-20(28)18-8-16(24-25-18)11-26-12-22-17-6-14(2)15(3)7-19(17)26/h6-10,12H,4-5,11H2,1-3H3,(H,21,28)(H,24,25)
• InChIKey: MTZAJYZREDTRAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(5,6-dimethyl-1,3-benzodiazol-1-yl)methyl]-N-[2-(4-methylpyrazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(5,6-dimethyl-1H-benzimidazol-1-yl)methyl]-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.623488
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0743382
• LogD (pH = 7.4): 2.6147368
• Log P: 2.66185
• 摩尔折射率: 119.7618 cm^3
• 极化性: 41.020603 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: 1.09
• LOG S: -2.88
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 6