2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-6-methoxyphenol

• ChemBase编号: 538139
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1(nc(cc1C)C)C1CN(Cc2c(c(OC)ccc2)O)CC1
• Canonical SMILES: COc1cccc(c1O)CN1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C17H23N3O2/c1-12-9-13(2)20(18-12)15-7-8-19(11-15)10-14-5-4-6-16(22-3)17(14)21/h4-6,9,15,21H,7-8,10-11H2,1-3H3
• InChIKey: QYFDMOXTLVPGAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-6-methoxyphenol
• IUPAC传统名: 2-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-6-methoxyphenol
• 别名: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.543231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1607717
• LogD (pH = 7.4): 0.47988033
• Log P: 1.4345912
• 摩尔折射率: 98.345 cm^3
• 极化性: 33.298115 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -1.9
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4