2-(dimethylamino)-2-(3-methylphenyl)-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 729994
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(c2c(CNC(=O)C(c3cc(ccc3)C)N(C)C)cccn2)ncnc1
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCc1cccnc1n1cncn1)C
• InChI: InChI=1S/C19H22N6O/c1-14-6-4-7-15(10-14)17(24(2)3)19(26)22-11-16-8-5-9-21-18(16)25-13-20-12-23-25/h4-10,12-13,17H,11H2,1-3H3,(H,22,26)
• InChIKey: GLSVZLSULATGIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-{[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.126429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17903817
• LogD (pH = 7.4): 1.7539165
• Log P: 2.035294
• 摩尔折射率: 102.4957 cm^3
• 极化性: 38.2496 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.15
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6