N-methyl-3-{N-methyl-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}butanamide

• ChemBase编号: 762568
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1cc(nn1C)CC(C)C)C)C
• InChI: InChI=1S/C15H26N4O2/c1-10(2)7-12-9-13(19(6)17-12)15(21)18(5)11(3)8-14(20)16-4/h9-11H,7-8H2,1-6H3,(H,16,20)
• InChIKey: YOAXGPLFUMOLHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{N-methyl-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}butanamide
• IUPAC传统名: N-methyl-3-{N-methyl-1-[2-methyl-5-(2-methylpropyl)pyrazol-3-yl]formamido}butanamide
• 别名: 3-isobutyl-N,1-dimethyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.47836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.73081297
• LogD (pH = 7.4): 0.73089665
• Log P: 0.7308977
• 摩尔折射率: 94.0004 cm^3
• 极化性: 31.303102 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.18
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6