{5-[(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}methanol

• ChemBase编号: 793399
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: n1(c(nnc1CO)CC1CCN(Cc2c(n3nccc3)cc(cc2C)C)CC1)C
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C22H30N6O/c1-16-11-17(2)19(20(12-16)28-8-4-7-23-28)14-27-9-5-18(6-10-27)13-21-24-25-22(15-29)26(21)3/h4,7-8,11-12,18,29H,5-6,9-10,13-15H2,1-3H3
• InChIKey: CXOJPOISGXVKEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}methanol
• IUPAC传统名: {5-[(1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}methanol
• 别名: [5-({1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]piperidin-4-yl}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.839798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2607555
• LogD (pH = 7.4): 0.1782044
• Log P: 2.0592434
• 摩尔折射率: 118.0674 cm^3
• 极化性: 44.29008 Å^3
• 极化表面积: 72.0 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: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.32
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 6