(4R)-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-1,3-thiazolidine-4-carboxamide

• ChemBase编号: 731055
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CNC(=O)[C@H]1N(CSC1)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC(=O)[C@@H]1CSCN1C
• InChI: InChI=1S/C16H20N4O2S/c1-20-10-23-9-14(20)16(21)17-7-12-8-18-19-15(12)11-3-5-13(22-2)6-4-11/h3-6,8,14H,7,9-10H2,1-2H3,(H,17,21)(H,18,19)/t14-/m0/s1
• InChIKey: SVUADUQSIGIQFA-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-1,3-thiazolidine-4-carboxamide
• IUPAC传统名: (4R)-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-1,3-thiazolidine-4-carboxamide
• 别名: (4R)-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-1,3-thiazolidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.412453
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3212578
• LogD (pH = 7.4): 1.464929
• Log P: 1.4671054
• 摩尔折射率: 92.3651 cm^3
• 极化性: 36.716232 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 0.91
• LOG S: -2.4
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5