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

• ChemBase编号: 648571
• 分子式: C26H33N3O3S
• 平均质量: 467.62352
• 单一同位素质量: 467.22426293
• SMILES: n1(nc(cc1C)C)CCC(=O)N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)CCn1nc(cc1C)C)C1CCCC1
• InChI: InChI=1S/C26H33N3O3S/c1-19-15-20(2)29(27-19)13-12-26(30)28(22-7-4-5-8-22)17-21-10-11-24(31-3)25(16-21)32-18-23-9-6-14-33-23/h6,9-11,14-16,22H,4-5,7-8,12-13,17-18H2,1-3H3
• InChIKey: QBRVLEGQYPFAGZ-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-(thiophen-2-ylmethoxy)phenyl]methyl}propanamide
• IUPAC传统名: N-cyclopentyl-3-(3,5-dimethylpyrazol-1-yl)-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}propanamide
• 别名: N-cyclopentyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.485599
• LogD (pH = 7.4): 4.4885917
• Log P: 4.48863
• 摩尔折射率: 142.5569 cm^3
• 极化性: 50.58861 Å^3
• 极化表面积: 56.59 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: 5
• 质子供体: 0
• Log P: 5.09
• LOG S: -7.14
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9