N-[3-(azepan-1-yl)propyl]-N-methyl-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 501090
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N(CCCN1CCCCCC1)C
• Canonical SMILES: CN(C(=O)Cn1nc(c(c1C)C)C)CCCN1CCCCCC1
• InChI: InChI=1S/C18H32N4O/c1-15-16(2)19-22(17(15)3)14-18(23)20(4)10-9-13-21-11-7-5-6-8-12-21/h5-14H2,1-4H3
• InChIKey: UTMNEHOTDYWEQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(azepan-1-yl)propyl]-N-methyl-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[3-(azepan-1-yl)propyl]-N-methyl-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-(3-azepan-1-ylpropyl)-N-methyl-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6793191
• LogD (pH = 7.4): -0.49669626
• Log P: 1.7373906
• 摩尔折射率: 107.0715 cm^3
• 极化性: 36.527126 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.03
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6