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

• ChemBase编号: 332313
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: n1n(c(c(c1C)CCC(=O)NCC1(c2ccc(cc2)OC)CCCC1)C)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H31N3O2/c1-16-20(17(2)25(3)24-16)11-12-21(26)23-15-22(13-5-6-14-22)18-7-9-19(27-4)10-8-18/h7-10H,5-6,11-15H2,1-4H3,(H,23,26)
• InChIKey: ODDJPRRUTLJTKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.699639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2524157
• LogD (pH = 7.4): 3.254904
• Log P: 3.254936
• 摩尔折射率: 119.4304 cm^3
• 极化性: 41.582066 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: 3.44
• LOG S: -4.83
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7