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

• ChemBase编号: 483127
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(c1nn(c(c1)c1ccccc1)C)NCc1snnc1C(C)C
• InChI: InChI=1S/C17H19N5OS/c1-11(2)16-15(24-21-19-16)10-18-17(23)13-9-14(22(3)20-13)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3,(H,18,23)
• InChIKey: NEHYCDVKUYLUEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.951811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2490394
• LogD (pH = 7.4): 3.2490413
• Log P: 3.2490416
• 摩尔折射率: 106.0658 cm^3
• 极化性: 36.48415 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.83
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5