N-(6-hydroxy-6-methylheptan-2-yl)-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 435874
• 分子式: C16H29N3O2
• 平均质量: 295.42036
• 单一同位素质量: 295.22597718
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC(CCCC(O)(C)C)C
• Canonical SMILES: CC(NC(=O)c1cc(nn1C)C(C)C)CCCC(O)(C)C
• InChI: InChI=1S/C16H29N3O2/c1-11(2)13-10-14(19(6)18-13)15(20)17-12(3)8-7-9-16(4,5)21/h10-12,21H,7-9H2,1-6H3,(H,17,20)
• InChIKey: PYQVWFIALCDUDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-hydroxy-6-methylheptan-2-yl)-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(6-hydroxy-6-methylheptan-2-yl)-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-(5-hydroxy-1,5-dimethylhexyl)-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.541983
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2157547
• LogD (pH = 7.4): 2.2158303
• Log P: 2.2158315
• 摩尔折射率: 96.486 cm^3
• 极化性: 32.53783 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7