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

• ChemBase编号: 856001
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2c(C(=O)O)cccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1ccccc1C(=O)O)Cn1cncc1
• InChI: InChI=1S/C20H24N6O2/c1-24-18(13-26-10-8-21-14-26)22-23-19(24)16-6-4-9-25(12-16)11-15-5-2-3-7-17(15)20(27)28/h2-3,5,7-8,10,14,16H,4,6,9,11-13H2,1H3,(H,27,28)
• InChIKey: MIWCVDGOZZFZOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2833903
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0645905
• LogD (pH = 7.4): -1.518848
• Log P: -1.4901052
• 摩尔折射率: 107.7986 cm^3
• 极化性: 39.896095 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: 1.16
• LOG S: -2.96
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6