(2E)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enamide

• ChemBase编号: 379281
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: n1n(cc(/C=C/C(=O)N(CCc2c(ncs2)C)C)c1)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C14H18N4OS/c1-11-13(20-10-15-11)6-7-17(2)14(19)5-4-12-8-16-18(3)9-12/h4-5,8-10H,6-7H2,1-3H3/b5-4+
• InChIKey: WFVHKVFEHWFYMG-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
• 别名: (2E)-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acrylamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1396949
• LogD (pH = 7.4): 1.1400875
• Log P: 1.1400925
• 摩尔折射率: 92.6409 cm^3
• 极化性: 30.132565 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: 0.36
• LOG S: -1.62
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5