N-(1-cycloheptylpiperidin-3-yl)-1-ethyl-5-methyl-1H-pyrazole-4-sulfonamide

• ChemBase编号: 499082
• 分子式: C18H32N4O2S
• 平均质量: 368.53728
• 单一同位素质量: 368.22459728
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: CCn1ncc(c1C)S(=O)(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C18H32N4O2S/c1-3-22-15(2)18(13-19-22)25(23,24)20-16-9-8-12-21(14-16)17-10-6-4-5-7-11-17/h13,16-17,20H,3-12,14H2,1-2H3
• InChIKey: IMYUWQXAOMRGTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-1-ethyl-5-methyl-1H-pyrazole-4-sulfonamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-1-ethyl-5-methylpyrazole-4-sulfonamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-1-ethyl-5-methyl-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.422671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3844476
• LogD (pH = 7.4): 1.3573307
• Log P: 2.2549498
• 摩尔折射率: 112.7598 cm^3
• 极化性: 39.96317 Å^3
• 极化表面积: 67.23 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: 3.58
• LOG S: -3.94
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4