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

• ChemBase编号: 764749
• 分子式: C15H17N5OS2
• 平均质量: 347.45838
• 单一同位素质量: 347.08745219
• SMILES: c1(n(nc(c1)c1sccc1)C)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(c1cc(nn1C)c1cccs1)NCc1snnc1C(C)C
• InChI: InChI=1S/C15H17N5OS2/c1-9(2)14-13(23-19-17-14)8-16-15(21)11-7-10(18-20(11)3)12-5-4-6-22-12/h4-7,9H,8H2,1-3H3,(H,16,21)
• InChIKey: PYDKEUZTGGTOFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.318705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0261858
• LogD (pH = 7.4): 3.0261893
• Log P: 3.0261896
• 摩尔折射率: 102.9557 cm^3
• 极化性: 35.19473 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: 2.53
• LOG S: -3.9
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5