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

• ChemBase编号: 551694
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: n1(c2nc(c(c3cc(C(N(C)C)C)ccc3)cc2)C)cnnc1
• Canonical SMILES: CN(C(c1cccc(c1)c1ccc(nc1C)n1cnnc1)C)C
• InChI: InChI=1S/C18H21N5/c1-13-17(8-9-18(21-13)23-11-19-20-12-23)16-7-5-6-15(10-16)14(2)22(3)4/h5-12,14H,1-4H3
• InChIKey: XUGLAHGTVLMQPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -1.68
• 极化表面积: 46.84 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0866493
• LogD (pH = 7.4): 0.30664808
• Log P: 2.2893112
• 摩尔折射率: 105.0684 cm^3
• 极化性: 36.609776 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4