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

• ChemBase编号: 678073
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(ncnn1C)C(NC(=O)C(=O)N1Cc2c(CC1)cccc2)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)C(=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C19H25N5O2/c1-13(2)10-16(17-20-12-21-23(17)3)22-18(25)19(26)24-9-8-14-6-4-5-7-15(14)11-24/h4-7,12-13,16H,8-11H2,1-3H3,(H,22,25)
• InChIKey: TZEZQSSPLLFAFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.844673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9195662
• LogD (pH = 7.4): 1.9195931
• Log P: 1.9196074
• 摩尔折射率: 110.8799 cm^3
• 极化性: 37.72033 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.98
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5