methyl[(3-methyl-1H-pyrazol-4-yl)methyl](quinolin-2-ylmethyl)amine

• ChemBase编号: 775884
• 分子式: C16H18N4
• 平均质量: 266.34092
• 单一同位素质量: 266.1531466
• SMILES: c1(c(n[nH]c1)C)CN(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: CN(Cc1c[nH]nc1C)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C16H18N4/c1-12-14(9-17-19-12)10-20(2)11-15-8-7-13-5-3-4-6-16(13)18-15/h3-9H,10-11H2,1-2H3,(H,17,19)
• InChIKey: OFIPQNYHNIFBQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.941808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.93044287
• LogD (pH = 7.4): 2.2019305
• Log P: 2.3137965
• 摩尔折射率: 80.8913 cm^3
• 极化性: 32.213837 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.27
• LOG S: -2.07
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4