N-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 852591
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(c(n(nc1C)C(C)C)C)NC(=O)N1CC=C(CC1)C
• Canonical SMILES: CC1=CCN(CC1)C(=O)Nc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C15H24N4O/c1-10(2)19-13(5)14(12(4)17-19)16-15(20)18-8-6-11(3)7-9-18/h6,10H,7-9H2,1-5H3,(H,16,20)
• InChIKey: UFAFNQGPYZDBAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: N-(1-isopropyl-3,5-dimethylpyrazol-4-yl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: N-(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.289861
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7440063
• LogD (pH = 7.4): 1.7445892
• Log P: 1.7446505
• 摩尔折射率: 94.5897 cm^3
• 极化性: 30.360264 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.32
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2