2-({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)-1,3-thiazole-4-carboxamide

• ChemBase编号: 601701
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: n1c(csc1N(Cc1cn(nc1)c1cc(OC)ccc1)C)C(=O)N
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(c1scc(n1)C(=O)N)C
• InChI: InChI=1S/C16H17N5O2S/c1-20(16-19-14(10-24-16)15(17)22)8-11-7-18-21(9-11)12-4-3-5-13(6-12)23-2/h3-7,9-10H,8H2,1-2H3,(H2,17,22)
• InChIKey: XZASGEOYQGGSEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-({[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)amino)-1,3-thiazole-4-carboxamide
• 别名: 2-[{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.215957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.313411
• LogD (pH = 7.4): 2.3134432
• Log P: 2.3134434
• 摩尔折射率: 93.3122 cm^3
• 极化性: 34.981506 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.31
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6