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

• ChemBase编号: 601950
• 分子式: C19H25N5O3S
• 平均质量: 403.4985
• 单一同位素质量: 403.16781069
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)NC(c1c(n(nc1)c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NS(=O)(=O)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H25N5O3S/c1-12(22-28(25,26)19-13(2)21-23(5)15(19)4)18-11-20-24(14(18)3)16-7-9-17(27-6)10-8-16/h7-12,22H,1-6H3
• InChIKey: YQKFDBYBTLCKIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.289428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.830211
• LogD (pH = 7.4): 1.8255699
• Log P: 1.830501
• 摩尔折射率: 120.7632 cm^3
• 极化性: 42.351677 Å^3
• 极化表面积: 91.04 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: 8
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.4
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 4