N-[1-(3,3-dimethylbutyl)azepan-4-yl]-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide

• ChemBase编号: 439953
• 分子式: C18H34N4O2S
• 平均质量: 370.55316
• 单一同位素质量: 370.24024735
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)NC1CCN(CCC(C)(C)C)CCC1
• Canonical SMILES: Cn1nc(c(c1C)S(=O)(=O)NC1CCCN(CC1)CCC(C)(C)C)C
• InChI: InChI=1S/C18H34N4O2S/c1-14-17(15(2)21(6)19-14)25(23,24)20-16-8-7-11-22(12-9-16)13-10-18(3,4)5/h16,20H,7-13H2,1-6H3
• InChIKey: DOWJGUXMTRTLPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,3-dimethylbutyl)azepan-4-yl]-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide
• IUPAC传统名: N-[1-(3,3-dimethylbutyl)azepan-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
• 别名: N-[1-(3,3-dimethylbutyl)-4-azepanyl]-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.59231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3209802
• LogD (pH = 7.4): 0.07948037
• Log P: 1.3837227
• 摩尔折射率: 114.7502 cm^3
• 极化性: 40.608257 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 3.56
• LOG S: -3.93
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5