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

• ChemBase编号: 823266
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H19N5O2S/c24-14-5-3-12(4-6-14)15-9-16(22-21-15)17(25)19-10-13-11-26-18(20-13)23-7-1-2-8-23/h3-6,9,11,24H,1-2,7-8,10H2,(H,19,25)(H,21,22)
• InChIKey: ODRIGPYVUZDOIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.146909
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6635897
• LogD (pH = 7.4): 2.656463
• Log P: 2.6640868
• 摩尔折射率: 101.0848 cm^3
• 极化性: 38.51571 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: 0.17
• LOG S: -2.77
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 5