N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-3-(1-methyl-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 749523
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1(nccc1CCC(=O)NCC1(c2ccc(cc2)OC)CCCC1)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)CCc1ccnn1C
• InChI: InChI=1S/C20H27N3O2/c1-23-17(11-14-22-23)7-10-19(24)21-15-20(12-3-4-13-20)16-5-8-18(25-2)9-6-16/h5-6,8-9,11,14H,3-4,7,10,12-13,15H2,1-2H3,(H,21,24)
• InChIKey: IFSYGSSBQBDGPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-3-(1-methyl-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-3-(2-methylpyrazol-3-yl)propanamide
• 别名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-3-(1-methyl-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.608339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6879787
• LogD (pH = 7.4): 2.6880965
• Log P: 2.6880982
• 摩尔折射率: 109.7207 cm^3
• 极化性: 38.05801 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.84
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7