N,3-dimethyl-1-propyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 627524
• 分子式: C17H20N4OS2
• 平均质量: 360.4969
• 单一同位素质量: 360.10785328
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2sccc2)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(Cc1csc(n1)c1cccs1)C)C
• InChI: InChI=1S/C17H20N4OS2/c1-4-7-21-10-14(12(2)19-21)17(22)20(3)9-13-11-24-16(18-13)15-6-5-8-23-15/h5-6,8,10-11H,4,7,9H2,1-3H3
• InChIKey: LDHHRYAMCZSZOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.976295
• LogD (pH = 7.4): 2.9764528
• Log P: 2.976455
• 摩尔折射率: 118.9876 cm^3
• 极化性: 37.205486 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: 2.73
• LOG S: -4.16
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6