N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 402261
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(c2ncc(C(=O)N(C(CN(C)C)c3ccccc3)C)cc2)cnnc1
• Canonical SMILES: CN(CC(N(C(=O)c1ccc(nc1)n1cnnc1)C)c1ccccc1)C
• InChI: InChI=1S/C19H22N6O/c1-23(2)12-17(15-7-5-4-6-8-15)24(3)19(26)16-9-10-18(20-11-16)25-13-21-22-14-25/h4-11,13-14,17H,12H2,1-3H3
• InChIKey: KIFXBTNSFLJWIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• 摩尔折射率: 113.5529 cm^3
• 极化性: 38.125664 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3195702
• LogD (pH = 7.4): 0.45347986
• Log P: 1.2536209

Provided by Chembridge

• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.3