3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-cyclopentyl-1,4-diazepan-1-yl)butan-1-one

• ChemBase编号: 859599
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: n1(nc(c(c1C)C(=O)C)C)C(CC(=O)N1CCN(C2CCCC2)CCC1)C
• Canonical SMILES: O=C(N1CCCN(CC1)C1CCCC1)CC(n1nc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C21H34N4O2/c1-15(25-17(3)21(18(4)26)16(2)22-25)14-20(27)24-11-7-10-23(12-13-24)19-8-5-6-9-19/h15,19H,5-14H2,1-4H3
• InChIKey: SKQBVDRQYDDKCK-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-cyclopentyl-1,4-diazepan-1-yl)butan-1-one
• IUPAC传统名: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-cyclopentyl-1,4-diazepan-1-yl)butan-1-one
• 别名: 1-{1-[3-(4-cyclopentyl-1,4-diazepan-1-yl)-1-methyl-3-oxopropyl]-3,5-dimethyl-1H-pyrazol-4-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.32417
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9056741
• LogD (pH = 7.4): -0.33919564
• Log P: 1.3234466
• 摩尔折射率: 119.2525 cm^3
• 极化性: 41.463696 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: 2.89
• LOG S: -4.4
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5