4-methyl-2-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}phenol

• ChemBase编号: 827488
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2c(ccc(c2)C)O)CC1)C)Cn1nccc1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1)O
• InChI: InChI=1S/C20H24N6O2/c1-14-4-5-17(27)16(12-14)20(28)25-10-6-15(7-11-25)19-23-22-18(24(19)2)13-26-9-3-8-21-26/h3-5,8-9,12,15,27H,6-7,10-11,13H2,1-2H3
• InChIKey: RZBJUBUFRGVLGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.531072
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8934238
• LogD (pH = 7.4): 1.863346
• Log P: 1.8941152
• 摩尔折射率: 119.0995 cm^3
• 极化性: 39.491734 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.17
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4