5-methyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 500317
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ccccn1)NCc1snnc1C(C)C
• InChI: InChI=1S/C16H18N6OS/c1-10(2)15-13(24-21-20-15)9-18-16(23)12-8-19-22(11(12)3)14-6-4-5-7-17-14/h4-8,10H,9H2,1-3H3,(H,18,23)
• InChIKey: VISBRYDUDGJWGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-5-methyl-1-(pyridin-2-yl)pyrazole-4-carboxamide
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-5-methyl-1-pyridin-2-yl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.328144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5302188
• LogD (pH = 7.4): 2.5302684
• Log P: 2.5302696
• 摩尔折射率: 94.1887 cm^3
• 极化性: 34.299297 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.13
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5