4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}benzamide

• ChemBase编号: 649805
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCc2nc(sc2)N2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1nc(cc1C)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C20H23N5OS/c1-14-11-15(2)25(23-14)18-7-5-16(6-8-18)19(26)21-12-17-13-27-20(22-17)24-9-3-4-10-24/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,21,26)
• InChIKey: LUDGQNXWYWUARK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.18342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1254482
• LogD (pH = 7.4): 3.12712
• Log P: 3.1271412
• 摩尔折射率: 108.8777 cm^3
• 极化性: 40.742146 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: 2.29
• LOG S: -3.94
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5