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

• ChemBase编号: 405502
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(nnc1CO)C1CCN(Cc2cc(Cn3nccc3)ccc2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H26N6O/c1-24-19(15-27)22-23-20(24)18-6-10-25(11-7-18)13-16-4-2-5-17(12-16)14-26-9-3-8-21-26/h2-5,8-9,12,18,27H,6-7,10-11,13-15H2,1H3
• InChIKey: BVICBGCHXUCAEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.83387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0848274
• LogD (pH = 7.4): -0.36722985
• Log P: 0.9103137
• 摩尔折射率: 118.5642 cm^3
• 极化性: 40.003937 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: 0.43
• LOG S: -1.23
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 6