2-(dimethylamino)-2-(3-methylphenyl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)acetamide

• ChemBase编号: 756544
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n12c(nnc1CCCNC(=O)C(c1cc(ccc1)C)N(C)C)cccc2
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCCCc1nnc2n1cccc2)N(C)C
• InChI: InChI=1S/C20H25N5O/c1-15-8-6-9-16(14-15)19(24(2)3)20(26)21-12-7-11-18-23-22-17-10-4-5-13-25(17)18/h4-6,8-10,13-14,19H,7,11-12H2,1-3H3,(H,21,26)
• InChIKey: LQQQXUMRMOROEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.363089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17295654
• LogD (pH = 7.4): 1.4022917
• Log P: 1.6839025
• 摩尔折射率: 105.6793 cm^3
• 极化性: 39.38628 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.07
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 7