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

• ChemBase编号: 506127
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1nc(cn1Cc1nccc(c1)C)c1cc(C(N(C)C)C)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)c1nnn(c1)Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C19H23N5/c1-14-8-9-20-18(10-14)12-24-13-19(21-22-24)17-7-5-6-16(11-17)15(2)23(3)4/h5-11,13,15H,12H2,1-4H3
• InChIKey: PFUMMEFDXPHLFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.019539148
• LogD (pH = 7.4): 1.6639642
• Log P: 3.5129714
• 摩尔折射率: 108.0188 cm^3
• 极化性: 38.372044 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 2.22
• LOG S: -1.13
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5