N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 596071
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1c(n[nH]c1CNC(=O)C(N1Cc2c(CC1)cccc2)C)c1ccncc1
• Canonical SMILES: CC(N1CCc2c(C1)cccc2)C(=O)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C20H22N6O/c1-14(26-11-8-15-4-2-3-5-17(15)13-26)20(27)22-12-18-23-19(25-24-18)16-6-9-21-10-7-16/h2-7,9-10,14H,8,11-13H2,1H3,(H,22,27)(H,23,24,25)
• InChIKey: AHGQKDOWPICDMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}propanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-{[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 7.847178
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5095179
• LogD (pH = 7.4): 1.7850212
• Log P: 1.6942053
• 摩尔折射率: 115.263 cm^3
• 极化性: 40.04154 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.09
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5