3-[1-(2-hydroxyethyl)-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase编号: 395682
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(nc(n(n1)CCO)C1NC(=O)c2c(C1)cccc2)c1c[nH]c2c1cccc2
• Canonical SMILES: OCCn1nc(nc1C1NC(=O)c2c(C1)cccc2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N5O2/c27-10-9-26-20(18-11-13-5-1-2-6-14(13)21(28)23-18)24-19(25-26)16-12-22-17-8-4-3-7-15(16)17/h1-8,12,18,22,27H,9-11H2,(H,23,28)
• InChIKey: FTCFMWXKTPAJFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-hydroxyethyl)-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC传统名: 3-[2-(2-hydroxyethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-isoquinolin-1-one
• 别名: 3-[1-(2-hydroxyethyl)-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-3,4-dihydroisoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 12.42722
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.567831
• LogD (pH = 7.4): 2.567831
• Log P: 2.5678349
• 摩尔折射率: 127.895 cm^3
• 极化性: 41.33977 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.42
• LOG S: -3.13
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4