N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 362163
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: N1(Cc2c(CC1)cccc2)C(C(=O)NCCc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CCNC(=O)C(N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C18H25N5O/c1-3-22-13-20-21-17(22)8-10-19-18(24)14(2)23-11-9-15-6-4-5-7-16(15)12-23/h4-7,13-14H,3,8-12H2,1-2H3,(H,19,24)
• InChIKey: PVFCYQOTQJMYPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.404654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.90888625
• LogD (pH = 7.4): 0.669465
• Log P: 0.95422673
• 摩尔折射率: 96.663 cm^3
• 极化性: 36.115555 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.26
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6