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

• ChemBase编号: 462731
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(nc(cs1)CNC(=O)c1[nH]nc(c1)CCC)N1CCCC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C15H21N5OS/c1-2-5-11-8-13(19-18-11)14(21)16-9-12-10-22-15(17-12)20-6-3-4-7-20/h8,10H,2-7,9H2,1H3,(H,16,21)(H,18,19)
• InChIKey: SDWSGSZQDOLSMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.791986
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2105255
• LogD (pH = 7.4): 2.2093303
• Log P: 2.211051
• 摩尔折射率: 88.1591 cm^3
• 极化性: 32.448532 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 0.56
• LOG S: -2.01
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6