(2E)-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}-3-(pyridin-2-yl)prop-2-enamide

• ChemBase编号: 413107
• 分子式: C24H22N4O
• 平均质量: 382.45768
• 单一同位素质量: 382.17936134
• SMILES: n1(c(c(cn1)C(NC(=O)/C=C/c1ncccc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc2c1cccc2)C)/C=C/c1ccccn1
• InChI: InChI=1S/C24H22N4O/c1-17(27-24(29)14-13-20-10-5-6-15-25-20)22-16-26-28(18(22)2)23-12-7-9-19-8-3-4-11-21(19)23/h3-17H,1-2H3,(H,27,29)/b14-13+
• InChIKey: RWCUWTGTPDSLNE-BUHFOSPRSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}-3-(pyridin-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}-3-(pyridin-2-yl)prop-2-enamide
• 别名: (2E)-N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}-3-(2-pyridinyl)acrylamide

理论计算性质

JChem

• Acid pKa: 15.407067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.946877
• LogD (pH = 7.4): 3.984214
• Log P: 3.984713
• 摩尔折射率: 116.1678 cm^3
• 极化性: 45.698288 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 3.83
• LOG S: -6.86
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5