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

• ChemBase编号: 839820
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nnn(c1)CC1CN(Cc2cc(n3nccc3)ccc2)CCC1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCN(C1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H22N6O2/c26-19(27)18-14-24(22-21-18)13-16-5-2-8-23(12-16)11-15-4-1-6-17(10-15)25-9-3-7-20-25/h1,3-4,6-7,9-10,14,16H,2,5,8,11-13H2,(H,26,27)
• InChIKey: IIKUTALKCINMIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9108129
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.32877117
• LogD (pH = 7.4): -0.33507428
• Log P: -0.3283337
• 摩尔折射率: 113.3472 cm^3
• 极化性: 38.881546 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: -0.17
• LOG S: -3.04
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6