N-{1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase编号: 384217
• 分子式: C18H30N4OS2
• 平均质量: 382.587
• 单一同位素质量: 382.1861036
• SMILES: c1(n(ncc1)C1CCN(C2CSCCSC2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)C1CSCCSC1
• InChI: InChI=1S/C18H30N4OS2/c1-18(2,3)17(23)20-16-4-7-19-22(16)14-5-8-21(9-6-14)15-12-24-10-11-25-13-15/h4,7,14-15H,5-6,8-13H2,1-3H3,(H,20,23)
• InChIKey: PSMADNNVTNHFFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• 别名: N-{1-[1-(1,4-dithiepan-6-yl)-4-piperidinyl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.378473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.73562074
• LogD (pH = 7.4): 0.81352943
• Log P: 2.5080593
• 摩尔折射率: 120.5906 cm^3
• 极化性: 42.072025 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -5.08
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4