4-(5-{1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}-1H-pyrazol-3-yl)phenol

• ChemBase编号: 675616
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(c2cc(n[nH]2)c2ccc(cc2)O)nc(nn1CC)CC1CCN(CC1)C
• Canonical SMILES: CCn1nc(nc1c1[nH]nc(c1)c1ccc(cc1)O)CC1CCN(CC1)C
• InChI: InChI=1S/C20H26N6O/c1-3-26-20(21-19(24-26)12-14-8-10-25(2)11-9-14)18-13-17(22-23-18)15-4-6-16(27)7-5-15/h4-7,13-14,27H,3,8-12H2,1-2H3,(H,22,23)
• InChIKey: XMHSKBNMUQVKEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.299873
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.06250774
• LogD (pH = 7.4): 1.6188738
• Log P: 2.6484995
• 摩尔折射率: 129.2215 cm^3
• 极化性: 42.107456 Å^3
• 极化表面积: 82.86 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: 2.26
• LOG S: -2.21
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5