(2E)-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-(quinolin-2-ylmethyl)prop-2-enamide

• ChemBase编号: 750198
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: n1n(cc(/C=C/C(=O)N(Cc2nc3c(cc2)cccc3)C)c1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(n1)cccc2)C)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C18H18N4O/c1-21(18(23)10-7-14-11-19-22(2)12-14)13-16-9-8-15-5-3-4-6-17(15)20-16/h3-12H,13H2,1-2H3/b10-7+
• InChIKey: VEQVZIJZUINIKA-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-(quinolin-2-ylmethyl)prop-2-enamide
• IUPAC传统名: (2E)-N-methyl-3-(1-methylpyrazol-4-yl)-N-(quinolin-2-ylmethyl)prop-2-enamide
• 别名: (2E)-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-(quinolin-2-ylmethyl)acrylamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1633136
• LogD (pH = 7.4): 2.1678967
• Log P: 2.1679554
• 摩尔折射率: 101.5906 cm^3
• 极化性: 35.373184 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.13
• LOG S: -2.4
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4