2-(4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 315260
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(c(nn(c1)CCO)C)CN1C(c2c(OC)cccc2)CCC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCCC1c1ccccc1OC)C
• InChI: InChI=1S/C18H25N3O2/c1-14-15(13-21(19-14)10-11-22)12-20-9-5-7-17(20)16-6-3-4-8-18(16)23-2/h3-4,6,8,13,17,22H,5,7,9-12H2,1-2H3
• InChIKey: YNJWSWQBDQAWNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-3-methylpyrazol-1-yl)ethanol
• 别名: 2-(4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8213891
• LogD (pH = 7.4): 0.95285285
• Log P: 1.8161372
• 摩尔折射率: 102.6749 cm^3
• 极化性: 35.228363 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.62
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6