1-(4-methoxyphenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]cyclopentane-1-carboxamide

• ChemBase编号: 523325
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C1(C(=O)NCCc2c[nH]nc2)(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NCCc1c[nH]nc1
• InChI: InChI=1S/C18H23N3O2/c1-23-16-6-4-15(5-7-16)18(9-2-3-10-18)17(22)19-11-8-14-12-20-21-13-14/h4-7,12-13H,2-3,8-11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: OBIIMNOPVBFYNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]cyclopentane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]cyclopentane-1-carboxamide
• 别名: 1-(4-methoxyphenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.258094
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7116456
• LogD (pH = 7.4): 2.7117848
• Log P: 2.7117865
• 摩尔折射率: 90.078 cm^3
• 极化性: 34.45443 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.41
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6