N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 613286
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(C(=O)NC(c2cnccc2)CC(C)(C)C)c[nH]nc1
• Canonical SMILES: O=C(c1c[nH]nc1)NC(c1cccnc1)CC(C)(C)C
• InChI: InChI=1S/C15H20N4O/c1-15(2,3)7-13(11-5-4-6-16-8-11)19-14(20)12-9-17-18-10-12/h4-6,8-10,13H,7H2,1-3H3,(H,17,18)(H,19,20)
• InChIKey: GVCJYAAHJTVUGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-1H-pyrazole-4-carboxamide
• 别名: N-(3,3-dimethyl-1-pyridin-3-ylbutyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.003498
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7603582
• LogD (pH = 7.4): 1.8177377
• Log P: 1.8292792
• 摩尔折射率: 78.7437 cm^3
• 极化性: 29.715986 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.08
• LOG S: -1.66
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5