1-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 373975
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: N1(Cc2n(cnn2)C(C)C)C(=O)CCc2c1cccc2
• Canonical SMILES: O=C1CCc2c(N1Cc1nncn1C(C)C)cccc2
• InChI: InChI=1S/C15H18N4O/c1-11(2)19-10-16-17-14(19)9-18-13-6-4-3-5-12(13)7-8-15(18)20/h3-6,10-11H,7-9H2,1-2H3
• InChIKey: PPOVVGHXKFTAQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 1-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydroquinolin-2-one
• 别名: 1-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0963504
• LogD (pH = 7.4): 1.0964605
• Log P: 1.0964619
• 摩尔折射率: 78.4765 cm^3
• 极化性: 29.131453 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.85
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3