N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-4-(N-methylmethanesulfonamido)benzamide

• ChemBase编号: 859885
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: S(=O)(=O)(N(c1ccc(C(=O)NCCn2nc(cc2)C)cc1)C)C
• Canonical SMILES: Cc1ccn(n1)CCNC(=O)c1ccc(cc1)N(S(=O)(=O)C)C
• InChI: InChI=1S/C15H20N4O3S/c1-12-8-10-19(17-12)11-9-16-15(20)13-4-6-14(7-5-13)18(2)23(3,21)22/h4-8,10H,9,11H2,1-3H3,(H,16,20)
• InChIKey: QLUCNGTWXOTJHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-4-(N-methylmethanesulfonamido)benzamide
• IUPAC传统名: 4-(N-methylmethanesulfonamido)-N-[2-(3-methylpyrazol-1-yl)ethyl]benzamide
• 别名: 4-[methyl(methylsulfonyl)amino]-N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.196864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0042723445
• LogD (pH = 7.4): 0.0053152046
• Log P: 0.0053285235
• 摩尔折射率: 99.1969 cm^3
• 极化性: 34.041634 Å^3
• 极化表面积: 84.3 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: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -3.77
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5