N-(2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-1,2,3,4-tetrahydroisoquinolin-7-yl)oxolane-2-carboxamide

• ChemBase编号: 339094
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C21H25N5O3/c27-20(17-4-3-11-29-17)22-16-7-6-14-8-10-25(13-15(14)12-16)21(28)19-24-23-18-5-1-2-9-26(18)19/h6-7,12,17H,1-5,8-11,13H2,(H,22,27)
• InChIKey: GIZWUYCRQSETNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.801265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0338087
• LogD (pH = 7.4): 1.0338756
• Log P: 1.0338781
• 摩尔折射率: 110.9366 cm^3
• 极化性: 40.391434 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -4.87
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 3