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

• ChemBase编号: 680704
• 分子式: C15H25N3O4S
• 平均质量: 343.4417
• 单一同位素质量: 343.1565773
• SMILES: c1(S(=O)(=O)NC2CC3(OCC2)CCOCC3)n(nc(c1)C)CC
• Canonical SMILES: CCn1nc(cc1S(=O)(=O)NC1CCOC2(C1)CCOCC2)C
• InChI: InChI=1S/C15H25N3O4S/c1-3-18-14(10-12(2)16-18)23(19,20)17-13-4-7-22-15(11-13)5-8-21-9-6-15/h10,13,17H,3-9,11H2,1-2H3
• InChIKey: TUGDFFGPMXHNAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1-ethyl-3-methyl-1H-pyrazole-5-sulfonamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-ethyl-5-methylpyrazole-3-sulfonamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-1-ethyl-3-methyl-1H-pyrazole-5-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.1186285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34560648
• LogD (pH = 7.4): -0.3463122
• Log P: -0.34557724
• 摩尔折射率: 97.45 cm^3
• 极化性: 34.377556 Å^3
• 极化表面积: 82.45 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: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -2.98
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3