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

• ChemBase编号: 613762
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n12c(nnc1CCCC2)CNC(=O)c1oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C19H20N4O3/c1-25-14-7-5-13(6-8-14)15-9-10-16(26-15)19(24)20-12-18-22-21-17-4-2-3-11-23(17)18/h5-10H,2-4,11-12H2,1H3,(H,20,24)
• InChIKey: UVNZRTXECATTLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxyphenyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}furan-2-carboxamide
• IUPAC传统名: 5-(4-methoxyphenyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}furan-2-carboxamide
• 别名: 5-(4-methoxyphenyl)-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.426056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2540118
• LogD (pH = 7.4): 1.2543895
• Log P: 1.2543943
• 摩尔折射率: 97.8452 cm^3
• 极化性: 37.35299 Å^3
• 极化表面积: 82.18 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.09
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5