1,3,5-trimethyl-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}-1H-pyrazole-4-sulfonamide

• ChemBase编号: 635981
• 分子式: C22H25N5O2S
• 平均质量: 423.5312
• 单一同位素质量: 423.17289607
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)NC(c1c(n(nc1)c1c2c(ccc1)cccc2)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1cccc2c1cccc2)NS(=O)(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C22H25N5O2S/c1-14(25-30(28,29)22-15(2)24-26(5)17(22)4)20-13-23-27(16(20)3)21-12-8-10-18-9-6-7-11-19(18)21/h6-14,25H,1-5H3
• InChIKey: NRGGXEANTDWEAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5-trimethyl-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}-1H-pyrazole-4-sulfonamide
• IUPAC传统名: 1,3,5-trimethyl-N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}pyrazole-4-sulfonamide
• 别名: 1,3,5-trimethyl-N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.289428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9773602
• LogD (pH = 7.4): 2.9727178
• Log P: 2.977649
• 摩尔折射率: 130.7502 cm^3
• 极化性: 47.323326 Å^3
• 极化表面积: 81.81 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: 7
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.61
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 4