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

• ChemBase编号: 747894
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n12c(nnc1CCCC2)CNC(=O)C(Oc1cc2c(cc1)cccc2)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)cccc2)C)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C20H22N4O2/c1-14(26-17-10-9-15-6-2-3-7-16(15)12-17)20(25)21-13-19-23-22-18-8-4-5-11-24(18)19/h2-3,6-7,9-10,12,14H,4-5,8,11,13H2,1H3,(H,21,25)
• InChIKey: CCMHQKPAMQMHAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(naphthalen-2-yloxy)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}propanamide
• IUPAC传统名: 2-(naphthalen-2-yloxy)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}propanamide
• 别名: 2-(2-naphthyloxy)-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: 12.742745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.00518
• LogD (pH = 7.4): 2.005556
• Log P: 2.0055625
• 摩尔折射率: 100.2131 cm^3
• 极化性: 39.08492 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 2.8
• LOG S: -4.15
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5