2-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzoic acid

• ChemBase编号: 762629
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(C(=O)O)cccc2)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccccc1C(=O)O)Cn1cccn1
• InChI: InChI=1S/C20H24N6O2/c1-24-18(14-26-10-4-9-21-26)22-23-19(24)15-7-11-25(12-8-15)13-16-5-2-3-6-17(16)20(27)28/h2-6,9-10,15H,7-8,11-14H2,1H3,(H,27,28)
• InChIKey: GCYSWPFRXZTNKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzoic acid
• IUPAC传统名: 2-({4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzoic acid
• 别名: 2-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.321836
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3964155
• LogD (pH = 7.4): -1.4048982
• Log P: -1.3950307
• 摩尔折射率: 119.0045 cm^3
• 极化性: 39.890236 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: 1.44
• LOG S: -3.2
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6