2-amino-N-[3-(azepan-1-yl)propyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylacetamide

• ChemBase编号: 765479
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: c1(C(C(=O)N(CCCN2CCCCCC2)C)N)c([nH]nc1C)C
• Canonical SMILES: CN(C(=O)C(c1c(C)n[nH]c1C)N)CCCN1CCCCCC1
• InChI: InChI=1S/C17H31N5O/c1-13-15(14(2)20-19-13)16(18)17(23)21(3)9-8-12-22-10-6-4-5-7-11-22/h16H,4-12,18H2,1-3H3,(H,19,20)
• InChIKey: XWBUJXDOANKRKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[3-(azepan-1-yl)propyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylacetamide
• IUPAC传统名: 2-amino-N-[3-(azepan-1-yl)propyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylacetamide
• 别名: 2-amino-N-(3-azepan-1-ylpropyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.9278965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.8309674
• LogD (pH = 7.4): -2.0856469
• Log P: 0.4380179
• 摩尔折射率: 95.033 cm^3
• 极化性: 36.286175 Å^3
• 极化表面积: 78.25 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: 2
• Log P: 1.62
• LOG S: -2.93
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 6