5-chloro-1,3-dimethyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-1H-pyrazole-4-sulfonamide

• ChemBase编号: 551061
• 分子式: C12H21ClN4O3S
• 平均质量: 336.83814
• 单一同位素质量: 336.10228923
• SMILES: c1(c(n(nc1C)C)Cl)S(=O)(=O)NCCC1OCCN(C1)C
• Canonical SMILES: CN1CCOC(C1)CCNS(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C12H21ClN4O3S/c1-9-11(12(13)17(3)15-9)21(18,19)14-5-4-10-8-16(2)6-7-20-10/h10,14H,4-8H2,1-3H3
• InChIKey: VSAWOIWHFBVWJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-1,3-dimethyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-1H-pyrazole-4-sulfonamide
• IUPAC传统名: 5-chloro-1,3-dimethyl-N-[2-(4-methylmorpholin-2-yl)ethyl]pyrazole-4-sulfonamide
• 别名: 5-chloro-1,3-dimethyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.040881
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4415921
• LogD (pH = 7.4): -0.5303753
• Log P: -0.5524514
• 摩尔折射率: 93.0426 cm^3
• 极化性: 32.39184 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -0.91
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4