(2E)-3-(1-methyl-1H-pyrazol-4-yl)-N-{1-[(4-methylphenyl)methyl]cyclopropyl}prop-2-enamide

• ChemBase编号: 597581
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: C1(NC(=O)/C=C/c2cn(nc2)C)(CC1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(NC1(CC1)Cc1ccc(cc1)C)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C18H21N3O/c1-14-3-5-15(6-4-14)11-18(9-10-18)20-17(22)8-7-16-12-19-21(2)13-16/h3-8,12-13H,9-11H2,1-2H3,(H,20,22)/b8-7+
• InChIKey: VTBUQNZCINQTFA-BQYQJAHWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.536239
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.896499
• LogD (pH = 7.4): 2.8965678
• Log P: 2.8965688
• 摩尔折射率: 100.1918 cm^3
• 极化性: 33.460796 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.33
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5