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

• ChemBase编号: 736390
• 分子式: C29H31N3O3S
• 平均质量: 501.63974
• 单一同位素质量: 501.20861287
• SMILES: C(=O)(N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)c1cccc(c1)Cn1cccn1)C1CCCC1
• InChI: InChI=1S/C29H31N3O3S/c1-34-27-13-12-23(18-28(27)35-21-26-11-5-16-36-26)20-32(25-9-2-3-10-25)29(33)24-8-4-7-22(17-24)19-31-15-6-14-30-31/h4-8,11-18,25H,2-3,9-10,19-21H2,1H3
• InChIKey: VDAYMIMOOVIQDV-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-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-cyclopentyl-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.824635
• LogD (pH = 7.4): 5.8247566
• Log P: 5.8247585
• 摩尔折射率: 153.9005 cm^3
• 极化性: 54.511387 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.02
• LOG S: -7.07
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9