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

• ChemBase编号: 524815
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: n1(c(c(cn1)C(NC(=O)c1c(nns1)C)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(c1cnn(c1C)c1cccc2c1cccc2)NC(=O)c1snnc1C
• InChI: InChI=1S/C20H19N5OS/c1-12(22-20(26)19-13(2)23-24-27-19)17-11-21-25(14(17)3)18-10-6-8-15-7-4-5-9-16(15)18/h4-12H,1-3H3,(H,22,26)
• InChIKey: ODLZLMBZSVQKQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.538545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3159175
• LogD (pH = 7.4): 3.3157334
• Log P: 3.316014
• 摩尔折射率: 107.6997 cm^3
• 极化性: 41.47928 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -6.13
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4