N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

• ChemBase编号: 850819
• 分子式: C31H39N3O3
• 平均质量: 501.65966
• 单一同位素质量: 501.29914212
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(C2CC2)Cc2cc(OC3CCCCCC3)c(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1OC1CCCCCC1)CN(C(=O)c1ccc(cc1)Cn1nc(cc1C)C)C1CC1
• InChI: InChI=1S/C31H39N3O3/c1-22-18-23(2)34(32-22)21-24-10-13-26(14-11-24)31(35)33(27-15-16-27)20-25-12-17-29(36-3)30(19-25)37-28-8-6-4-5-7-9-28/h10-14,17-19,27-28H,4-9,15-16,20-21H2,1-3H3
• InChIKey: ZWNRWWIJGQORGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide
• IUPAC传统名: N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
• 别名: N-[3-(cycloheptyloxy)-4-methoxybenzyl]-N-cyclopropyl-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.8702693
• LogD (pH = 7.4): 5.873002
• Log P: 5.8730373
• 摩尔折射率: 158.5524 cm^3
• 极化性: 56.431046 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.56
• LOG S: -7.37
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8