3-methyl-1-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 563075
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(c(=O)n(nc1C)CC(=O)N1Cc2c(CC1)cccc2)CCc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)Cn1nc(n(c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C22H24N4O2/c1-17-23-26(22(28)25(17)14-11-18-7-3-2-4-8-18)16-21(27)24-13-12-19-9-5-6-10-20(19)15-24/h2-10H,11-16H2,1H3
• InChIKey: TZAHLBVVMJFYFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.527827
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7833824
• LogD (pH = 7.4): 2.7833824
• Log P: 2.7833824
• 摩尔折射率: 107.949 cm^3
• 极化性: 41.154266 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.46
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5