dimethyl({2-[4-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]phenyl}methyl)amine

• ChemBase编号: 687201
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: n1(c2ncc(c3c(CN(C)C)cccc3)c(c2)C)cnnc1
• Canonical SMILES: CN(Cc1ccccc1c1cnc(cc1C)n1cnnc1)C
• InChI: InChI=1S/C17H19N5/c1-13-8-17(22-11-19-20-12-22)18-9-16(13)15-7-5-4-6-14(15)10-21(2)3/h4-9,11-12H,10H2,1-3H3
• InChIKey: ZQXDQHMJGCXCLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[4-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]phenyl}methyl)amine
• IUPAC传统名: dimethyl({2-[4-methyl-6-(1,2,4-triazol-4-yl)pyridin-3-yl]phenyl}methyl)amine
• 别名: N,N-dimethyl-1-{2-[4-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]phenyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1266044
• LogD (pH = 7.4): 0.2528815
• Log P: 2.2547872
• 摩尔折射率: 101.0993 cm^3
• 极化性: 34.763374 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.05
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4