2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}propanamide

• ChemBase编号: 423797
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n12c(nnc1CCCC2)CNC(=O)C(N1Cc2c(CC1)cccc2)C
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C19H25N5O/c1-14(23-11-9-15-6-2-3-7-16(15)13-23)19(25)20-12-18-22-21-17-8-4-5-10-24(17)18/h2-3,6-7,14H,4-5,8-13H2,1H3,(H,20,25)
• InChIKey: RFIKZDJGPLKDDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}propanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.126293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44627306
• LogD (pH = 7.4): 0.980168
• Log P: 1.1550424
• 摩尔折射率: 99.152 cm^3
• 极化性: 37.150417 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.6
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4