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

• ChemBase编号: 472397
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H19N5OS/c24-17(15-11-20-22-16(15)13-6-2-1-3-7-13)19-10-14-12-25-18(21-14)23-8-4-5-9-23/h1-3,6-7,11-12H,4-5,8-10H2,(H,19,24)(H,20,22)
• InChIKey: RNXMMBWIZWXGLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.915462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.047229
• LogD (pH = 7.4): 3.0463324
• Log P: 3.047651
• 摩尔折射率: 99.2264 cm^3
• 极化性: 37.899906 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: 1.6
• LOG S: -3.14
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5