1-[(1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 540012
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(nnn(c1)CC1CN(Cc2cn(nc2)c2c(C)cccc2)CCC1)C(=O)O
• Canonical SMILES: Cc1ccccc1n1ncc(c1)CN1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C20H24N6O2/c1-15-5-2-3-7-19(15)26-13-17(9-21-26)11-24-8-4-6-16(10-24)12-25-14-18(20(27)28)22-23-25/h2-3,5,7,9,13-14,16H,4,6,8,10-12H2,1H3,(H,27,28)
• InChIKey: PUNYGADLUCGPMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-[(1-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}piperidin-3-yl)methyl]-1,2,3-triazole-4-carboxylic acid
• 别名: 1-[(1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8973188
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.18509378
• LogD (pH = 7.4): 0.15234342
• Log P: 0.18473154
• 摩尔折射率: 118.3884 cm^3
• 极化性: 40.643803 Å^3
• 极化表面积: 89.07 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: 6
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.6
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6