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

• ChemBase编号: 405405
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(C(C(=O)N(Cc2ccc(cc2)C)C2CCCC2)N)c([nH]nc1C)C
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)C(c1c(C)n[nH]c1C)N)C1CCCC1
• InChI: InChI=1S/C20H28N4O/c1-13-8-10-16(11-9-13)12-24(17-6-4-5-7-17)20(25)19(21)18-14(2)22-23-15(18)3/h8-11,17,19H,4-7,12,21H2,1-3H3,(H,22,23)
• InChIKey: WPFYHQLZSWZQRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.927889
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8034782
• LogD (pH = 7.4): 2.3679574
• Log P: 2.6570752
• 摩尔折射率: 101.4725 cm^3
• 极化性: 38.752533 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.43
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5