1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1,2,3,6-tetrahydropyridine

• ChemBase编号: 864332
• 分子式: C14H21N3O
• 平均质量: 247.33604
• 单一同位素质量: 247.16846231
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC=CCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCC=CC1)C)C
• InChI: InChI=1S/C14H21N3O/c1-11(2)9-12-10-13(16(3)15-12)14(18)17-7-5-4-6-8-17/h4-5,10-11H,6-9H2,1-3H3
• InChIKey: SFZVIMWZINFRGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-3,6-dihydro-2H-pyridine
• 别名: 1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-1,2,3,6-tetrahydropyridine

理论计算性质

Provided by Chembridge

• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.6

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.826861
• LogD (pH = 7.4): 1.8269441
• Log P: 1.8269452
• 摩尔折射率: 85.1833 cm^3
• 极化性: 27.259987 Å^3
• 极化表面积: 38.13 Å^2