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

• ChemBase编号: 318855
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(n(c(nn1)CO)C)C1CN(Cc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H24N6O/c1-23-18(14-26)21-22-19(23)16-6-3-9-24(13-16)12-15-5-2-7-17(11-15)25-10-4-8-20-25/h2,4-5,7-8,10-11,16,26H,3,6,9,12-14H2,1H3
• InChIKey: IYEHFGAKPKPCKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.828286
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1773038
• LogD (pH = 7.4): -0.5627205
• Log P: 0.9997065
• 摩尔折射率: 103.2559 cm^3
• 极化性: 38.91691 Å^3
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.5
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5