3-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)amino}-N-methylbutanamide

• ChemBase编号: 500286
• 分子式: C14H26N4O
• 平均质量: 266.38244
• 单一同位素质量: 266.21066147
• SMILES: c1([nH]nc(c1)CN(C(CC(=O)NC)C)C)C(C)(C)C
• Canonical SMILES: CNC(=O)CC(N(Cc1n[nH]c(c1)C(C)(C)C)C)C
• InChI: InChI=1S/C14H26N4O/c1-10(7-13(19)15-5)18(6)9-11-8-12(17-16-11)14(2,3)4/h8,10H,7,9H2,1-6H3,(H,15,19)(H,16,17)
• InChIKey: IKHRIKBICYKFCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)amino}-N-methylbutanamide
• IUPAC传统名: 3-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)amino}-N-methylbutanamide
• 别名: 3-[[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)amino]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.90444
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.80769175
• LogD (pH = 7.4): 0.878684
• Log P: 1.3136604
• 摩尔折射率: 78.231 cm^3
• 极化性: 30.043785 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.25
• LOG S: -2.21
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6