2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}acetamide

• ChemBase编号: 608001
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCC1(c2ccc(cc2)OC)CCCC1)N
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C20H28N4O2/c1-13-17(14(2)24-23-13)18(21)19(25)22-12-20(10-4-5-11-20)15-6-8-16(26-3)9-7-15/h6-9,18H,4-5,10-12,21H2,1-3H3,(H,22,25)(H,23,24)
• InChIKey: UULDKUNVEYIWAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.749888
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.0037942757
• LogD (pH = 7.4): 1.571688
• Log P: 1.864651
• 摩尔折射率: 102.6091 cm^3
• 极化性: 39.503235 Å^3
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.49
• LOG S: -3.93
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 6