3-(4-hydroxyphenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 323780
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C15H15N5O2S/c1-9-14(23-19-16-9)8-20(2)15(22)13-7-12(17-18-13)10-3-5-11(21)6-4-10/h3-7,21H,8H2,1-2H3,(H,17,18)
• InChIKey: WEERNFINLXDAKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.134413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8018323
• LogD (pH = 7.4): 1.7941159
• Log P: 1.801954
• 摩尔折射率: 88.526 cm^3
• 极化性: 33.51392 Å^3
• 极化表面积: 95.0 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: 2
• Log P: 0.27
• LOG S: -2.56
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4