2-(2,3-dihydro-1H-inden-1-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide

• ChemBase编号: 558579
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n12c(nnc1CCCC2)CNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C18H22N4O/c23-18(11-14-9-8-13-5-1-2-6-15(13)14)19-12-17-21-20-16-7-3-4-10-22(16)17/h1-2,5-6,14H,3-4,7-12H2,(H,19,23)
• InChIKey: JOZPNSKVWGVUJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.555221
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5456585
• LogD (pH = 7.4): 1.546036
• Log P: 1.5460411
• 摩尔折射率: 90.4174 cm^3
• 极化性: 33.78457 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.87
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4