N-cyclopentyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}benzamide

• ChemBase编号: 755470
• 分子式: C28H35N3O3
• 平均质量: 461.5958
• 单一同位素质量: 461.267842
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N(Cc2cc(OC(C)C)c(cc2)OC)C2CCCC2)ccc1
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(C(=O)c1cccc(c1)n1nc(cc1C)C)C1CCCC1
• InChI: InChI=1S/C28H35N3O3/c1-19(2)34-27-16-22(13-14-26(27)33-5)18-30(24-10-6-7-11-24)28(32)23-9-8-12-25(17-23)31-21(4)15-20(3)29-31/h8-9,12-17,19,24H,6-7,10-11,18H2,1-5H3
• InChIKey: HEQSONXSWGRLGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}benzamide
• IUPAC传统名: N-cyclopentyl-3-(3,5-dimethylpyrazol-1-yl)-N-[(3-isopropoxy-4-methoxyphenyl)methyl]benzamide
• 别名: N-cyclopentyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-isopropoxy-4-methoxybenzyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.22389
• LogD (pH = 7.4): 5.2251873
• Log P: 5.2252035
• 摩尔折射率: 136.1523 cm^3
• 极化性: 52.397953 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: 5.77
• LOG S: -6.88
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6