3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(dimethylamino)azepan-1-yl]propan-1-one

• ChemBase编号: 706100
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(c(nn(c1C)CCC(=O)N1CCC(N(C)C)CCC1)C)C(=O)C
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)CCn1nc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C18H30N4O2/c1-13-18(15(3)23)14(2)22(19-13)12-9-17(24)21-10-6-7-16(8-11-21)20(4)5/h16H,6-12H2,1-5H3
• InChIKey: ZAKBEMLIKWZCSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(dimethylamino)azepan-1-yl]propan-1-one
• IUPAC传统名: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(dimethylamino)azepan-1-yl]propan-1-one
• 别名: 1-(1-{3-[4-(dimethylamino)-1-azepanyl]-3-oxopropyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.327117
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2481422
• LogD (pH = 7.4): -2.1756275
• Log P: 0.18925925
• 摩尔折射率: 107.6007 cm^3
• 极化性: 36.670536 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.82
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5