1-[4-(dimethylamino)azepan-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 638720
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCC(N(C)C)CCC1)C)C
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)CCc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C17H30N4O/c1-13-16(14(2)20(5)18-13)8-9-17(22)21-11-6-7-15(10-12-21)19(3)4/h15H,6-12H2,1-5H3
• InChIKey: DXRFUYOUIYXNAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)azepan-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)azepan-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: N,N-dimethyl-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-4-azepanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.44036
• LogD (pH = 7.4): -1.365978
• Log P: 0.99893266
• 摩尔折射率: 102.3225 cm^3
• 极化性: 34.68143 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.65
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4