N-{1-[({[1-(4-methoxyphenyl)cyclopentyl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}benzamide

• ChemBase编号: 532017
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: n1(ncc(c1)NC(=O)c1ccccc1)CC(=O)NCC1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)Cn1ncc(c1)NC(=O)c1ccccc1
• InChI: InChI=1S/C25H28N4O3/c1-32-22-11-9-20(10-12-22)25(13-5-6-14-25)18-26-23(30)17-29-16-21(15-27-29)28-24(31)19-7-3-2-4-8-19/h2-4,7-12,15-16H,5-6,13-14,17-18H2,1H3,(H,26,30)(H,28,31)
• InChIKey: PYVBLTBUKQOXSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[({[1-(4-methoxyphenyl)cyclopentyl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}benzamide
• IUPAC传统名: N-{1-[({[1-(4-methoxyphenyl)cyclopentyl]methyl}carbamoyl)methyl]pyrazol-4-yl}benzamide
• 别名: N-{1-[2-({[1-(4-methoxyphenyl)cyclopentyl]methyl}amino)-2-oxoethyl]-1H-pyrazol-4-yl}benzamide

理论计算性质

JChem

• Acid pKa: 14.394081
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4115386
• LogD (pH = 7.4): 3.4115553
• Log P: 3.4115555
• 摩尔折射率: 135.3987 cm^3
• 极化性: 47.067455 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.85
• LOG S: -5.51
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7