1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-({2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}amino)ethan-1-one

• ChemBase编号: 691002
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1c(n[nH]c1CCNCC(=O)N1c2c(cc(cc2)C)CCC1)c1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)CNCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C21H24N6O/c1-15-6-7-18-16(12-15)5-3-11-27(18)20(28)14-23-10-8-19-24-21(26-25-19)17-4-2-9-22-13-17/h2,4,6-7,9,12-13,23H,3,5,8,10-11,14H2,1H3,(H,24,25,26)
• InChIKey: CLDXNSMLJXEVCJ-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-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}amino)ethan-1-one
• IUPAC传统名: 1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-({2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}amino)ethanone
• 别名: 2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxo-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]ethanamine

理论计算性质

JChem

• Acid pKa: 9.527411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.20759948
• LogD (pH = 7.4): 1.5478154
• Log P: 2.263778
• 摩尔折射率: 119.8777 cm^3
• 极化性: 41.79602 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.77
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6