4-methyl-2-(1-{4-[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}propyl)pyridine

• ChemBase编号: 562004
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(c2nnn(c2)C(c2nccc(c2)C)CC)c(n(nc1)CC=C)C
• Canonical SMILES: Cc1c(cnn1CC=C)c1cn(nn1)C(c1cc(C)ccn1)CC
• InChI: InChI=1S/C18H22N6/c1-5-9-23-14(4)15(11-20-23)17-12-24(22-21-17)18(6-2)16-10-13(3)7-8-19-16/h5,7-8,10-12,18H,1,6,9H2,2-4H3
• InChIKey: CJSJCNSGYASPJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(1-{4-[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}propyl)pyridine
• IUPAC传统名: 4-methyl-2-(1-{4-[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-1,2,3-triazol-1-yl}propyl)pyridine
• 别名: 2-{1-[4-(1-allyl-5-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]propyl}-4-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4439573
• LogD (pH = 7.4): 3.6024709
• Log P: 3.6049576
• 摩尔折射率: 117.291 cm^3
• 极化性: 36.98957 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.33
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6