N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 557508
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(nc(sc1)CCC)C(=O)N(Cc1cc(n2nc(cc2C)C)ccc1)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N(Cc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C20H24N4OS/c1-5-7-19-21-18(13-26-19)20(25)23(4)12-16-8-6-9-17(11-16)24-15(3)10-14(2)22-24/h6,8-11,13H,5,7,12H2,1-4H3
• InChIKey: ZSJQZAHDFNJFMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-N-methyl-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methyl-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7239573
• LogD (pH = 7.4): 3.7252572
• Log P: 3.7252736
• 摩尔折射率: 106.1503 cm^3
• 极化性: 40.2646 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.42
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6