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

• ChemBase编号: 405935
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c1(nc(cs1)CNC(=O)c1n[nH]c(c1)c1ccccc1)N1CCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)c1ccccc1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H19N5OS/c24-17(16-10-15(21-22-16)13-6-2-1-3-7-13)19-11-14-12-25-18(20-14)23-8-4-5-9-23/h1-3,6-7,10,12H,4-5,8-9,11H2,(H,19,24)(H,21,22)
• InChIKey: UZJHREORLRUWDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.063993
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9671564
• LogD (pH = 7.4): 2.9585638
• Log P: 2.967652
• 摩尔折射率: 99.1039 cm^3
• 极化性: 37.89553 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.59
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5