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

• ChemBase编号: 788336
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)N1CCC(Cc2n(c(nn2)CO)C)CC1
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C20H24N6O2/c1-25-18(23-24-19(25)13-27)11-14-7-9-26(10-8-14)20(28)17-12-16(21-22-17)15-5-3-2-4-6-15/h2-6,12,14,27H,7-11,13H2,1H3,(H,21,22)
• InChIKey: WLQMTFLSESTTLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.377052
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.56006074
• LogD (pH = 7.4): 0.55599177
• Log P: 0.5604385
• 摩尔折射率: 108.2815 cm^3
• 极化性: 40.917847 Å^3
• 极化表面积: 99.93 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: 2
• Log P: -0.07
• LOG S: -3.23
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 5