1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-({[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}amino)ethan-1-one

• ChemBase编号: 863532
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: N1(c2c(cc(cc2)C)CCC1)C(=O)CNCc1c(n2ncnc2)nccc1
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)CNCc1cccnc1n1ncnc1
• InChI: InChI=1S/C20H22N6O/c1-15-6-7-18-16(10-15)5-3-9-25(18)19(27)12-21-11-17-4-2-8-23-20(17)26-14-22-13-24-26/h2,4,6-8,10,13-14,21H,3,5,9,11-12H2,1H3
• InChIKey: FGTBOXIUKCSTLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-({[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}amino)ethan-1-one
• IUPAC传统名: 1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-({[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}amino)ethanone
• 别名: 2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxo-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 17.625975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33979934
• LogD (pH = 7.4): 1.392569
• Log P: 2.0819085
• 摩尔折射率: 105.428 cm^3
• 极化性: 39.35217 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.56
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5