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

• ChemBase编号: 521650
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(nnc1CO)C1CCN(Cc2cn(nc2)c2cc(ccc2)C)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C20H26N6O/c1-15-4-3-5-18(10-15)26-13-16(11-21-26)12-25-8-6-17(7-9-25)20-23-22-19(14-27)24(20)2/h3-5,10-11,13,17,27H,6-9,12,14H2,1-2H3
• InChIKey: KULDUTIWMZPRBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.833868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1531012
• LogD (pH = 7.4): 0.61551815
• Log P: 1.3572204
• 摩尔折射率: 108.4511 cm^3
• 极化性: 40.681774 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: 1.23
• LOG S: -1.91
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5