2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]acetamide

• ChemBase编号: 326382
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)NCC1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)NCC1Cc2ccccc2CN1C
• InChI: InChI=1S/C21H31N5O2/c1-4-6-11-19-23-26(21(28)25(19)5-2)15-20(27)22-13-18-12-16-9-7-8-10-17(16)14-24(18)3/h7-10,18H,4-6,11-15H2,1-3H3,(H,22,27)
• InChIKey: AQEHBOFHKIIMHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]acetamide
• 别名: 2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.33739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4379246
• LogD (pH = 7.4): 2.1283386
• Log P: 2.5714648
• 摩尔折射率: 109.9515 cm^3
• 极化性: 42.297756 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.76
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 8