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

• ChemBase编号: 403389
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: c1(n(c(nn1)CO)C)C1CN(Cc2cn(nc2)C(C)C)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C16H26N6O/c1-12(2)22-9-13(7-17-22)8-21-6-4-5-14(10-21)16-19-18-15(11-23)20(16)3/h7,9,12,14,23H,4-6,8,10-11H2,1-3H3
• InChIKey: ISTAQBSVLFQGQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.82828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4807096
• LogD (pH = 7.4): -0.7071256
• Log P: 0.11513105
• 摩尔折射率: 102.965 cm^3
• 极化性: 34.10712 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: -0.2
• LOG S: -1.65
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5