N-cyclopentyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)propanamide

• ChemBase编号: 648205
• 分子式: C26H33N3O2S
• 平均质量: 451.62412
• 单一同位素质量: 451.22934831
• SMILES: n1(nc(cc1C)C)CCC(=O)N(Cc1cc(OCCc2sccc2)ccc1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cccc(c1)OCCc1cccs1)CCn1nc(cc1C)C
• InChI: InChI=1S/C26H33N3O2S/c1-20-17-21(2)29(27-20)14-12-26(30)28(23-8-3-4-9-23)19-22-7-5-10-24(18-22)31-15-13-25-11-6-16-32-25/h5-7,10-11,16-18,23H,3-4,8-9,12-15,19H2,1-2H3
• InChIKey: SXWMOKVDDNDRSV-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-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)propanamide
• IUPAC传统名: N-cyclopentyl-3-(3,5-dimethylpyrazol-1-yl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)propanamide
• 别名: N-cyclopentyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{3-[2-(2-thienyl)ethoxy]benzyl}propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9319315
• LogD (pH = 7.4): 4.934924
• Log P: 4.9349623
• 摩尔折射率: 140.9591 cm^3
• 极化性: 49.826664 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.68
• LOG S: -8.09
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 10