(2E)-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}prop-2-enamide

• ChemBase编号: 685765
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: n1c(scc1CN(C(=O)/C=C/c1cn(nc1)C)C)C(C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C15H20N4OS/c1-11(2)15-17-13(10-21-15)9-18(3)14(20)6-5-12-7-16-19(4)8-12/h5-8,10-11H,9H2,1-4H3/b6-5+
• InChIKey: VRWGMWHWKDCNFR-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}prop-2-enamide
• IUPAC传统名: (2E)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-(1-methylpyrazol-4-yl)prop-2-enamide
• 别名: (2E)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)acrylamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0350165
• LogD (pH = 7.4): 2.0356722
• Log P: 2.0356805
• 摩尔折射率: 96.5198 cm^3
• 极化性: 31.969126 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.03
• LOG S: -2.3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5