2-amino-N-benzyl-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(dimethylamino)ethyl]acetamide

• ChemBase编号: 560621
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(C(C(=O)N(Cc2ccccc2)CCN(C)C)N)c([nH]nc1C)C
• Canonical SMILES: CN(CCN(C(=O)C(c1c(C)n[nH]c1C)N)Cc1ccccc1)C
• InChI: InChI=1S/C18H27N5O/c1-13-16(14(2)21-20-13)17(19)18(24)23(11-10-22(3)4)12-15-8-6-5-7-9-15/h5-9,17H,10-12,19H2,1-4H3,(H,20,21)
• InChIKey: FVPBNAIHVNGWSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-benzyl-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(dimethylamino)ethyl]acetamide
• IUPAC传统名: 2-amino-N-benzyl-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(dimethylamino)ethyl]acetamide
• 别名: 2-amino-N-benzyl-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.927891
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9003417
• LogD (pH = 7.4): -0.5804172
• Log P: 0.8075965
• 摩尔折射率: 98.0372 cm^3
• 极化性: 37.401455 Å^3
• 极化表面积: 78.25 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: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.72
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 7