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

• ChemBase编号: 696665
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C16H23N5OS/c1-3-6-21-12(2)14(10-18-21)15(22)17-9-13-11-23-16(19-13)20-7-4-5-8-20/h10-11H,3-9H2,1-2H3,(H,17,22)
• InChIKey: IKEKVVLKEBDJID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.555897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2167203
• LogD (pH = 7.4): 2.2171373
• Log P: 2.217143
• 摩尔折射率: 104.1005 cm^3
• 极化性: 34.20345 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.79
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6