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

• ChemBase编号: 431495
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C(c1nn(c(c1)c1ccccc1)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H21N5OS/c1-23-17(14-7-3-2-4-8-14)11-16(22-23)18(25)20-12-15-13-26-19(21-15)24-9-5-6-10-24/h2-4,7-8,11,13H,5-6,9-10,12H2,1H3,(H,20,25)
• InChIKey: BFSQBHOEVHRSBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-phenyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-methyl-5-phenyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}pyrazole-3-carboxamide
• 别名: 1-methyl-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: 14.043482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0909486
• LogD (pH = 7.4): 3.0913234
• Log P: 3.0913281
• 摩尔折射率: 114.3199 cm^3
• 极化性: 39.655945 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.13
• LOG S: -2.84
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5