2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N,N-bis(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 431385
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(C(C(=O)N(Cc2cnccc2)Cc2cnccc2)N)c([nH]nc1C)C
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)N(Cc1cccnc1)Cc1cccnc1
• InChI: InChI=1S/C19H22N6O/c1-13-17(14(2)24-23-13)18(20)19(26)25(11-15-5-3-7-21-9-15)12-16-6-4-8-22-10-16/h3-10,18H,11-12,20H2,1-2H3,(H,23,24)
• InChIKey: CPPCXOWTLQWYKS-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,N-bis(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N,N-bis(pyridin-3-ylmethyl)acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N,N-bis(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.927889
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9200037
• LogD (pH = 7.4): -0.21303788
• Log P: 0.07808023
• 摩尔折射率: 100.3169 cm^3
• 极化性: 38.140945 Å^3
• 极化表面积: 100.79 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: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -1.83
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 6