3-[(3,4-dimethylphenyl)[4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]methyl]pyridine

• ChemBase编号: 675204
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: n1(nnc(c2c(nn(c2)CC)C)c1)C(c1cc(c(cc1)C)C)c1cnccc1
• Canonical SMILES: CCn1cc(c(n1)C)c1nnn(c1)C(c1ccc(c(c1)C)C)c1cccnc1
• InChI: InChI=1S/C22H24N6/c1-5-27-13-20(17(4)25-27)21-14-28(26-24-21)22(19-7-6-10-23-12-19)18-9-8-15(2)16(3)11-18/h6-14,22H,5H2,1-4H3
• InChIKey: HPYUNTCJIBOYJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-dimethylphenyl)[4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]methyl]pyridine
• IUPAC传统名: 3-[(3,4-dimethylphenyl)[4-(1-ethyl-3-methylpyrazol-4-yl)-1,2,3-triazol-1-yl]methyl]pyridine
• 别名: 3-{(3,4-dimethylphenyl)[4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.191229
• LogD (pH = 7.4): 4.285839
• Log P: 4.2872276
• 摩尔折射率: 133.147 cm^3
• 极化性: 42.989525 Å^3
• 极化表面积: 61.42 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: 3.44
• LOG S: -3.55
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5