3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-(4-methanesulfonyl-1,4-diazepan-1-yl)propan-1-one

• ChemBase编号: 657159
• 分子式: C14H24N4O3S
• 平均质量: 328.43036
• 单一同位素质量: 328.15691165
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCc2n[nH]c(c2C)C)CCC1)C
• Canonical SMILES: O=C(N1CCCN(CC1)S(=O)(=O)C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C14H24N4O3S/c1-11-12(2)15-16-13(11)5-6-14(19)17-7-4-8-18(10-9-17)22(3,20)21/h4-10H2,1-3H3,(H,15,16)
• InChIKey: FBTZNSLJCZNGSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-(4-methanesulfonyl-1,4-diazepan-1-yl)propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-(4-methanesulfonyl-1,4-diazepan-1-yl)propan-1-one
• 别名: 1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(methylsulfonyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7841716
• LogD (pH = 7.4): -0.7839356
• Log P: -0.78393257
• 摩尔折射率: 85.8244 cm^3
• 极化性: 33.099957 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.23
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3