N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 717688
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c1(c2nn(CC(=O)Nc3n(nc(c3)C)C)cc2)nc2c(n1C)cccc2
• Canonical SMILES: O=C(Nc1cc(nn1C)C)Cn1ccc(n1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H19N7O/c1-12-10-16(24(3)21-12)20-17(26)11-25-9-8-14(22-25)18-19-13-6-4-5-7-15(13)23(18)2/h4-10H,11H2,1-3H3,(H,20,26)
• InChIKey: SRZZIEQJQNUXMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.067151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8714584
• LogD (pH = 7.4): 1.882326
• Log P: 1.8824672
• 摩尔折射率: 130.6083 cm^3
• 极化性: 38.29655 Å^3
• 极化表面积: 82.56 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: 1
• Log P: 1.94
• LOG S: -3.4
• 极化表面积: 82.56 Å^2
• 可自由旋转的化学键: 4