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

• ChemBase编号: 744575
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: N1(c2c(CNC(=O)Cc3[nH]c(=O)[nH]n3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(Cc1n[nH]c(=O)[nH]1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H20N6O2/c26-17(10-16-22-19(27)24-23-16)21-11-14-6-3-8-20-18(14)25-9-7-13-4-1-2-5-15(13)12-25/h1-6,8H,7,9-12H2,(H,21,26)(H2,22,23,24,27)
• InChIKey: AKXASJAXZPGKNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.469338
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.060125
• LogD (pH = 7.4): 1.6681311
• Log P: 1.7227672
• 摩尔折射率: 101.3486 cm^3
• 极化性: 37.658802 Å^3
• 极化表面积: 98.72 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: 4
• 质子供体: 3
• Log P: -0.19
• LOG S: -3.0
• 极化表面积: 106.77 Å^2
• 可自由旋转的化学键: 5