N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase编号: 518929
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(n2c(nn1)CCCC2)C(=O)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: O=C(c1nnc2n1CCCC2)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C18H24N6O2/c25-18(17-22-21-16-6-2-4-8-24(16)17)20-13-15(14-5-1-3-7-19-14)23-9-11-26-12-10-23/h1,3,5,7,15H,2,4,6,8-13H2,(H,20,25)
• InChIKey: IXPZYRIAPVVDTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.788614
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.09467408
• LogD (pH = 7.4): -0.03593424
• Log P: -0.035129257
• 摩尔折射率: 98.2874 cm^3
• 极化性: 36.85678 Å^3
• 极化表面积: 85.17 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: 6
• 质子供体: 1
• Log P: -0.62
• LOG S: -1.28
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5