1-methyl-3-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 630005
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c2n(nc(n2)C)c2cc(ncc2)C)c(=O)n(c2c(c1)CCCC2)C
• Canonical SMILES: Cc1nn(c(n1)c1cc2CCCCc2n(c1=O)C)c1ccnc(c1)C
• InChI: InChI=1S/C19H21N5O/c1-12-10-15(8-9-20-12)24-18(21-13(2)22-24)16-11-14-6-4-5-7-17(14)23(3)19(16)25/h8-11H,4-7H2,1-3H3
• InChIKey: UXKJEDBGCJDKBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-[5-methyl-2-(2-methylpyridin-4-yl)-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydroquinolin-2-one
• 别名: 1-methyl-3-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8020936
• LogD (pH = 7.4): 1.6368902
• Log P: 2.2842686
• 摩尔折射率: 98.89 cm^3
• 极化性: 36.904774 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.6
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 2