methyl({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})(quinolin-8-ylmethyl)amine

• ChemBase编号: 765634
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1c2ncccc2ccc1)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(Cc1cccc2c1nccc2)C)C
• InChI: InChI=1S/C19H22N4/c1-4-11-23-14-18(15(2)21-23)13-22(3)12-17-8-5-7-16-9-6-10-20-19(16)17/h4-10,14H,1,11-13H2,2-3H3
• InChIKey: ARQUZGWTQONSGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})(quinolin-8-ylmethyl)amine
• IUPAC传统名: methyl({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})(quinolin-8-ylmethyl)amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-methyl-N-(quinolin-8-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.52718925
• LogD (pH = 7.4): 2.2996995
• Log P: 3.0872505
• 摩尔折射率: 105.7922 cm^3
• 极化性: 37.521687 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 2.74
• LOG S: -2.77
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6