N-[2-(N-methylmethanesulfonamido)ethyl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 406742
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: S(=O)(=O)(N(CCNC(=O)c1n[nH]c(c1)c1ccc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H20N4O3S/c1-11-4-6-12(7-5-11)13-10-14(18-17-13)15(20)16-8-9-19(2)23(3,21)22/h4-7,10H,8-9H2,1-3H3,(H,16,20)(H,17,18)
• InChIKey: JIQGLOFXFIDTHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(N-methylmethanesulfonamido)ethyl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(N-methylmethanesulfonamido)ethyl]-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide
• 别名: N-{2-[methyl(methylsulfonyl)amino]ethyl}-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.099572
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.55871373
• LogD (pH = 7.4): 0.5504457
• Log P: 0.55882204
• 摩尔折射率: 89.2947 cm^3
• 极化性: 35.36915 Å^3
• 极化表面积: 95.16 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: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.68
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5