4-{[methyl(prop-2-en-1-yl)amino]methyl}-N-(1-methyl-1H-indazol-3-yl)benzamide

• ChemBase编号: 580604
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)c1ccc(CN(CC=C)C)cc1
• Canonical SMILES: C=CCN(Cc1ccc(cc1)C(=O)Nc1nn(c2c1cccc2)C)C
• InChI: InChI=1S/C20H22N4O/c1-4-13-23(2)14-15-9-11-16(12-10-15)20(25)21-19-17-7-5-6-8-18(17)24(3)22-19/h4-12H,1,13-14H2,2-3H3,(H,21,22,25)
• InChIKey: FHQQKJXFIKEDIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[methyl(prop-2-en-1-yl)amino]methyl}-N-(1-methyl-1H-indazol-3-yl)benzamide
• IUPAC传统名: 4-{[methyl(prop-2-en-1-yl)amino]methyl}-N-(1-methylindazol-3-yl)benzamide
• 别名: 4-{[allyl(methyl)amino]methyl}-N-(1-methyl-1H-indazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.054116
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1270525
• LogD (pH = 7.4): 2.9011152
• Log P: 3.7789726
• 摩尔折射率: 114.8415 cm^3
• 极化性: 39.548885 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.34
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6