1-methyl-N-[2-(N-methylmethanesulfonamido)ethyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 724176
• 分子式: C13H24N4O3S
• 平均质量: 316.41966
• 单一同位素质量: 316.15691165
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCN(S(=O)(=O)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCN(S(=O)(=O)C)C)C)C
• InChI: InChI=1S/C13H24N4O3S/c1-10(2)8-11-9-12(17(4)15-11)13(18)14-6-7-16(3)21(5,19)20/h9-10H,6-8H2,1-5H3,(H,14,18)
• InChIKey: ZNIMWDYJWLLLIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30059308
• LogD (pH = 7.4): -0.30050632
• Log P: -0.3005052
• 摩尔折射率: 93.0733 cm^3
• 极化性: 31.780392 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.424732

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.85
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6