N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 366573
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)N1C(c2nccs2)CCC1
• Canonical SMILES: Cc1cccc(c1)Cn1nc(cc1NC(=O)N1CCCC1c1nccs1)C
• InChI: InChI=1S/C20H23N5OS/c1-14-5-3-6-16(11-14)13-25-18(12-15(2)23-25)22-20(26)24-9-4-7-17(24)19-21-8-10-27-19/h3,5-6,8,10-12,17H,4,7,9,13H2,1-2H3,(H,22,26)
• InChIKey: RTUZGEVEFDJRIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• 别名: N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.155458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2847137
• LogD (pH = 7.4): 3.2853558
• Log P: 3.2853646
• 摩尔折射率: 118.2274 cm^3
• 极化性: 40.21011 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.5
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4