3,6-dimethyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1-benzofuran-2-carboxamide

• ChemBase编号: 553350
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCc1n2c(nn1)CCCC2
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C18H20N4O2/c1-11-6-7-13-12(2)17(24-14(13)9-11)18(23)19-10-16-21-20-15-5-3-4-8-22(15)16/h6-7,9H,3-5,8,10H2,1-2H3,(H,19,23)
• InChIKey: MXURHCMRGGRGFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.931424
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8901772
• LogD (pH = 7.4): 1.8905549
• Log P: 1.8905598
• 摩尔折射率: 92.7784 cm^3
• 极化性: 34.92105 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.82
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3