N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 761947
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1nc(sc1)N(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C16H17N5O2S/c1-21(2)16-18-10(9-24-16)8-17-15(23)13-7-12(19-20-13)11-5-3-4-6-14(11)22/h3-7,9,22H,8H2,1-2H3,(H,17,23)(H,19,20)
• InChIKey: ABRCWZSQKCNQMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813864
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.257658
• LogD (pH = 7.4): 2.2420132
• Log P: 2.2582893
• 摩尔折射率: 93.5438 cm^3
• 极化性: 35.570744 Å^3
• 极化表面积: 94.14 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: 3
• Log P: -0.29
• LOG S: -2.19
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 5