N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-4-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 762819
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: N(C(=O)c1ccc(n2nccc2)cc1)(C1CC1)Cc1cc(OC2CCCCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCCCCC1)CN(C(=O)c1ccc(cc1)n1cccn1)C1CC1
• InChI: InChI=1S/C28H33N3O3/c1-33-26-16-9-21(19-27(26)34-25-7-4-2-3-5-8-25)20-30(23-14-15-23)28(32)22-10-12-24(13-11-22)31-18-6-17-29-31/h6,9-13,16-19,23,25H,2-5,7-8,14-15,20H2,1H3
• InChIKey: DJGJORJVRZQCFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-4-(pyrazol-1-yl)benzamide
• 别名: N-[3-(cycloheptyloxy)-4-methoxybenzyl]-N-cyclopropyl-4-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.475534
• LogD (pH = 7.4): 5.47559
• Log P: 5.475591
• 摩尔折射率: 133.6569 cm^3
• 极化性: 51.82616 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.92
• LOG S: -6.2
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7