5-chloro-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1,3-dimethyl-1H-pyrazole-4-sulfonamide

• ChemBase编号: 652301
• 分子式: C14H22ClN3O4S
• 平均质量: 363.86018
• 单一同位素质量: 363.10195488
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: Cc1nn(c(c1S(=O)(=O)NC1CCOC2(C1)CCOCC2)Cl)C
• InChI: InChI=1S/C14H22ClN3O4S/c1-10-12(13(15)18(2)16-10)23(19,20)17-11-3-6-22-14(9-11)4-7-21-8-5-14/h11,17H,3-9H2,1-2H3
• InChIKey: PVTIUUFHXWVCAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1,3-dimethyl-1H-pyrazole-4-sulfonamide
• IUPAC传统名: 5-chloro-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1,3-dimethylpyrazole-4-sulfonamide
• 别名: 5-chloro-N-1,9-dioxaspiro[5.5]undec-4-yl-1,3-dimethyl-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.017748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47380593
• LogD (pH = 7.4): -0.554658
• Log P: -0.47262087
• 摩尔折射率: 98.254 cm^3
• 极化性: 34.549667 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -3.26
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 2