N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-(pyridin-4-yl)propanamide

• ChemBase编号: 603897
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(CN(C(=O)CCc2ccncc2)C)c([nH]nc1C)C
• Canonical SMILES: CN(C(=O)CCc1ccncc1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H20N4O/c1-11-14(12(2)18-17-11)10-19(3)15(20)5-4-13-6-8-16-9-7-13/h6-9H,4-5,10H2,1-3H3,(H,17,18)
• InChIKey: CKENRNWVXKCLMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-(pyridin-4-yl)propanamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-(4-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.042768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71850425
• LogD (pH = 7.4): 0.8361119
• Log P: 0.8378885
• 摩尔折射率: 79.4665 cm^3
• 极化性: 29.766544 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.02
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5