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

• ChemBase编号: 485621
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)NC(c1nc2c([nH]1)cccc2)C
• Canonical SMILES: O=C(c1cc(nn1C)c1c(C)nn(c1C)C)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H23N7O/c1-11-18(13(3)26(4)24-11)16-10-17(27(5)25-16)20(28)21-12(2)19-22-14-8-6-7-9-15(14)23-19/h6-10,12H,1-5H3,(H,21,28)(H,22,23)
• InChIKey: BGMLIAZWLONUHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.402068
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.729377
• LogD (pH = 7.4): 1.8383186
• Log P: 1.8399526
• 摩尔折射率: 129.5668 cm^3
• 极化性: 42.38365 Å^3
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.08
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 4