N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 323375
• 分子式: C18H19N9O
• 平均质量: 377.40316
• 单一同位素质量: 377.17125627
• SMILES: n1(c(c(cn1)C(NC(=O)c1c(n2nnnc2)n[nH]c1)C)C)c1c(C)cccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1C)NC(=O)c1c[nH]nc1n1cnnn1
• InChI: InChI=1S/C18H19N9O/c1-11-6-4-5-7-16(11)27-13(3)14(9-21-27)12(2)22-18(28)15-8-19-23-17(15)26-10-20-24-25-26/h4-10,12H,1-3H3,(H,19,23)(H,22,28)
• InChIKey: BHTWSMSRAIBDKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• 别名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-3-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.0468855
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9233665
• LogD (pH = 7.4): 1.9234664
• Log P: 1.9234774
• 摩尔折射率: 108.5529 cm^3
• 极化性: 38.550667 Å^3
• 极化表面积: 119.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.23
• 极化表面积: 119.2 Å^2
• 可自由旋转的化学键: 5