N-(1-methanesulfonylpiperidin-4-yl)-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 847423
• 分子式: C15H26N4O3S
• 平均质量: 342.45694
• 单一同位素质量: 342.17256171
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC1CCN(S(=O)(=O)C)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NC1CCN(CC1)S(=O)(=O)C)C)C
• InChI: InChI=1S/C15H26N4O3S/c1-11(2)9-13-10-14(18(3)17-13)15(20)16-12-5-7-19(8-6-12)23(4,21)22/h10-12H,5-9H2,1-4H3,(H,16,20)
• InChIKey: MPGCVJJEXITLCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methanesulfonylpiperidin-4-yl)-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-methanesulfonylpiperidin-4-yl)-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-[1-(methylsulfonyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.545757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29243115
• LogD (pH = 7.4): -0.29234472
• Log P: -0.2923436
• 摩尔折射率: 100.5053 cm^3
• 极化性: 34.725956 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.15
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4