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

• ChemBase编号: 410471
• 分子式: C25H31N3O3S
• 平均质量: 453.59694
• 单一同位素质量: 453.20861287
• SMILES: n1n(ccc1C)CCC(=O)N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)CCn1ccc(n1)C)C1CCCC1
• InChI: InChI=1S/C25H31N3O3S/c1-19-11-13-27(26-19)14-12-25(29)28(21-6-3-4-7-21)17-20-9-10-23(30-2)24(16-20)31-18-22-8-5-15-32-22/h5,8-11,13,15-16,21H,3-4,6-7,12,14,17-18H2,1-2H3
• InChIKey: FFFLRRPZSHBOSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-cyclopentyl-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

Provided by Chembridge

• Log P: 4.59
• LOG S: -6.42
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 137.4072 cm^3
• 极化性: 48.82739 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2879934
• LogD (pH = 7.4): 4.289055
• Log P: 4.2890687