N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 729316
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: N1(Cc2c(CC1)cccc2)C(C(=O)NCc1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1CNC(=O)C(N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C18H25N5O2/c1-14(22-8-7-15-5-3-4-6-16(15)12-22)18(24)19-11-17-21-20-13-23(17)9-10-25-2/h3-6,13-14H,7-12H2,1-2H3,(H,19,24)
• InChIKey: VRUWXZRLXWDRGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}propanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.059814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2658648
• LogD (pH = 7.4): 0.14593713
• Log P: 0.31343055
• 摩尔折射率: 98.2585 cm^3
• 极化性: 36.816208 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.05
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7