N-cyclopentyl-N-{[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl}-4-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 612072
• 分子式: C29H35N3O5
• 平均质量: 505.6053
• 单一同位素质量: 505.25767124
• SMILES: C(=O)(N(Cc1cc(c(c(c1)OC)OCC1OCCC1)OC)C1CCCC1)c1ccc(n2nccc2)cc1
• Canonical SMILES: COc1cc(CN(C(=O)c2ccc(cc2)n2cccn2)C2CCCC2)cc(c1OCC1CCCO1)OC
• InChI: InChI=1S/C29H35N3O5/c1-34-26-17-21(18-27(35-2)28(26)37-20-25-9-5-16-36-25)19-31(23-7-3-4-8-23)29(33)22-10-12-24(13-11-22)32-15-6-14-30-32/h6,10-15,17-18,23,25H,3-5,7-9,16,19-20H2,1-2H3
• InChIKey: OWZLHUYJMWQRQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl}-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-cyclopentyl-N-{[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl}-4-(pyrazol-1-yl)benzamide
• 别名: N-cyclopentyl-N-[3,5-dimethoxy-4-(tetrahydro-2-furanylmethoxy)benzyl]-4-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.3817496
• LogD (pH = 7.4): 4.3818064
• Log P: 4.381807
• 摩尔折射率: 141.9616 cm^3
• 极化性: 55.036007 Å^3
• 极化表面积: 75.05 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: 7
• 质子供体: 0
• Log P: 4.45
• LOG S: -5.97
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 8