3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 387356
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c(nn(c1)CC)C)c1cc(cc(c1)CCC1NCCCC1)O
• Canonical SMILES: CCn1nc(c(c1)c1cc(CCC2CCCCN2)cc(c1)O)C
• InChI: InChI=1S/C19H27N3O/c1-3-22-13-19(14(2)21-22)16-10-15(11-18(23)12-16)7-8-17-6-4-5-9-20-17/h10-13,17,20,23H,3-9H2,1-2H3
• InChIKey: YGVGNRUUISRXPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-(1-ethyl-3-methylpyrazol-4-yl)-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.666657
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.20695367
• LogD (pH = 7.4): 0.7662027
• Log P: 2.6418142
• 摩尔折射率: 105.8348 cm^3
• 极化性: 37.70614 Å^3
• 极化表面积: 50.08 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: 3
• 质子供体: 2
• Log P: 3.59
• LOG S: -2.96
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5