1-methyl-3-propyl-N-[3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 446579
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC12CC3(n4ncnc4)CC(C2)CC(C3)C1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NC12CC3CC(C1)CC(C2)(C3)n1cncn1)C
• InChI: InChI=1S/C20H28N6O/c1-3-4-16-6-17(25(2)24-16)18(27)23-19-7-14-5-15(8-19)10-20(9-14,11-19)26-13-21-12-22-26/h6,12-15H,3-5,7-11H2,1-2H3,(H,23,27)
• InChIKey: LJRBBJMYCBLDDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-propyl-N-[3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-propyl-N-[3-(1,2,4-triazol-1-yl)adamantan-1-yl]pyrazole-3-carboxamide
• 别名: 1-methyl-3-propyl-N-[3-(1H-1,2,4-triazol-1-yl)-1-adamantyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.657477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6081622
• LogD (pH = 7.4): 1.6084627
• Log P: 1.6084665
• 摩尔折射率: 125.7629 cm^3
• 极化性: 38.954082 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.0
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5