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

• ChemBase编号: 783317
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n12c(nnc1CCCC2)CNC(=O)CC(c1occc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccco1)c1ccccc1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C20H22N4O2/c25-20(21-14-19-23-22-18-10-4-5-11-24(18)19)13-16(17-9-6-12-26-17)15-7-2-1-3-8-15/h1-3,6-9,12,16H,4-5,10-11,13-14H2,(H,21,25)
• InChIKey: NHOVHYKMGKNWFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-3-phenyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}propanamide
• IUPAC传统名: 3-(furan-2-yl)-3-phenyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}propanamide
• 别名: 3-(2-furyl)-3-phenyl-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: 13.112649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6120598
• LogD (pH = 7.4): 1.612437
• Log P: 1.6124425
• 摩尔折射率: 99.7413 cm^3
• 极化性: 37.369755 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.72
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6