N-(3-hydroxyadamantan-1-yl)-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 397720
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NC12CC3(CC(C1)CC(C2)C3)O
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C18H27N3O2/c1-3-4-21-12(2)15(10-19-21)16(22)20-17-6-13-5-14(7-17)9-18(23,8-13)11-17/h10,13-14,23H,3-9,11H2,1-2H3,(H,20,22)
• InChIKey: OFPUTWZHMVCZTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxyadamantan-1-yl)-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(3-hydroxyadamantan-1-yl)-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-(3-hydroxy-1-adamantyl)-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.909553
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2576746
• LogD (pH = 7.4): 1.2577184
• Log P: 1.257719
• 摩尔折射率: 100.6141 cm^3
• 极化性: 34.045437 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.04
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4