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

• ChemBase编号: 848082
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n12c(nnc1CCCC2)CNC(=O)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCc1nnc2n1CCCC2)C
• InChI: InChI=1S/C18H25N5O/c1-13-7-9-14(10-8-13)17(22(2)3)18(24)19-12-16-21-20-15-6-4-5-11-23(15)16/h7-10,17H,4-6,11-12H2,1-3H3,(H,19,24)
• InChIKey: NZFDTRLCFCOQIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-methylphenyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-methylphenyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide
• 别名: 2-(dimethylamino)-2-(4-methylphenyl)-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: 13.066853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6038536
• LogD (pH = 7.4): 0.98083866
• Log P: 1.2717674
• 摩尔折射率: 96.135 cm^3
• 极化性: 36.036568 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.18
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5