N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(dimethylamino)-2-(2-methylphenyl)acetamide

• ChemBase编号: 849465
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: Cc1cc(n(n1)CC1(CNC(=O)C(c2ccccc2C)N(C)C)CC1)C
• InChI: InChI=1S/C21H30N4O/c1-15-8-6-7-9-18(15)19(24(4)5)20(26)22-13-21(10-11-21)14-25-17(3)12-16(2)23-25/h6-9,12,19H,10-11,13-14H2,1-5H3,(H,22,26)
• InChIKey: DQYGTFJRLNZSDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(dimethylamino)-2-(2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(2-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.525952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7608489
• LogD (pH = 7.4): 2.3598373
• Log P: 2.6631584
• 摩尔折射率: 116.7468 cm^3
• 极化性: 40.599125 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.35
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7