2-(2,3-dihydro-1H-inden-1-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)acetamide

• ChemBase编号: 663771
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n12c(nnc1CCCNC(=O)CC1c3c(CC1)cccc3)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C20H22N4O/c25-20(14-16-11-10-15-6-1-2-7-17(15)16)21-12-5-9-19-23-22-18-8-3-4-13-24(18)19/h1-4,6-8,13,16H,5,9-12,14H2,(H,21,25)
• InChIKey: KOQQXKYWQMMEBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.665047
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9579556
• LogD (pH = 7.4): 1.9581735
• Log P: 1.9581763
• 摩尔折射率: 99.9617 cm^3
• 极化性: 37.132008 Å^3
• 极化表面积: 59.29 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.11
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 6