N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 527278
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: C(=O)(C(n1nccc1)CC)N(CCCc1cn(nc1)C)C
• Canonical SMILES: CCC(C(=O)N(CCCc1cnn(c1)C)C)n1cccn1
• InChI: InChI=1S/C15H23N5O/c1-4-14(20-10-6-8-16-20)15(21)18(2)9-5-7-13-11-17-19(3)12-13/h6,8,10-12,14H,4-5,7,9H2,1-3H3
• InChIKey: IAEWCOZPXRGHGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]-2-(pyrazol-1-yl)butanamide
• 别名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.49614
• LogD (pH = 7.4): 1.4963458
• Log P: 1.4963484
• 摩尔折射率: 104.5515 cm^3
• 极化性: 31.244352 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.8
• LOG S: -1.99
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7