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

• ChemBase编号: 521133
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: n1n(ccc1C)CCC(=O)N(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(C(=O)CCn1ccc(n1)C)C1CCCC1
• InChI: InChI=1S/C23H33N3O3/c1-17(2)29-22-15-19(9-10-21(22)28-4)16-26(20-7-5-6-8-20)23(27)12-14-25-13-11-18(3)24-25/h9-11,13,15,17,20H,5-8,12,14,16H2,1-4H3
• InChIKey: BWPVBUDBOXJGRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.424022
• LogD (pH = 7.4): 3.4250834
• Log P: 3.425097
• 摩尔折射率: 125.0721 cm^3
• 极化性: 44.261196 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.79
• LOG S: -5.2
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7