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

• ChemBase编号: 841816
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: c1(c2cc(n[nH]2)C(=O)N(CCc2nc3c([nH]2)ccc(c3)C)CC)c(n(nc1)C)C
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)c1cnn(c1C)C)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C21H25N7O/c1-5-28(9-8-20-23-16-7-6-13(2)10-18(16)24-20)21(29)19-11-17(25-26-19)15-12-22-27(4)14(15)3/h6-7,10-12H,5,8-9H2,1-4H3,(H,23,24)(H,25,26)
• InChIKey: JTHNXIKKUSTCTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.704751
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9068979
• LogD (pH = 7.4): 2.3348067
• Log P: 2.3470602
• 摩尔折射率: 124.6513 cm^3
• 极化性: 44.303257 Å^3
• 极化表面积: 95.49 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: 1.91
• LOG S: -3.69
• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 6