N-cyclopentyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}propanamide

• ChemBase编号: 374189
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: n1(nc(cc1C)C)CCC(=O)N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(C(=O)CCn1nc(cc1C)C)C1CCCC1
• InChI: InChI=1S/C24H35N3O3/c1-17(2)30-23-15-20(10-11-22(23)29-5)16-26(21-8-6-7-9-21)24(28)12-13-27-19(4)14-18(3)25-27/h10-11,14-15,17,21H,6-9,12-13,16H2,1-5H3
• InChIKey: NPQYSGRUPAGSRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}propanamide
• IUPAC传统名: N-cyclopentyl-3-(3,5-dimethylpyrazol-1-yl)-N-[(3-isopropoxy-4-methoxyphenyl)methyl]propanamide
• 别名: N-cyclopentyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-isopropoxy-4-methoxybenzyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6216273
• LogD (pH = 7.4): 3.62462
• Log P: 3.6246583
• 摩尔折射率: 130.2218 cm^3
• 极化性: 46.02344 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.89
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7