N-cyclopropyl-3-ethyl-5-hydroxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]adamantane-1-carboxamide

• ChemBase编号: 737524
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C12(C(=O)N(C3CC3)Cc3cn(nc3)C)CC3(CC(C1)(CC(C2)C3)CC)O
• Canonical SMILES: CCC12CC3CC(C1)(O)CC(C2)(C3)C(=O)N(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C21H31N3O2/c1-3-19-6-15-7-20(12-19,14-21(26,8-15)13-19)18(25)24(17-4-5-17)11-16-9-22-23(2)10-16/h9-10,15,17,26H,3-8,11-14H2,1-2H3
• InChIKey: UXENEELAGRGNMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-ethyl-5-hydroxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]adamantane-1-carboxamide
• IUPAC传统名: N-cyclopropyl-3-ethyl-5-hydroxy-N-[(1-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide
• 别名: N-cyclopropyl-3-ethyl-5-hydroxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]adamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.718274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.067361
• LogD (pH = 7.4): 2.0674903
• Log P: 2.067492
• 摩尔折射率: 111.4893 cm^3
• 极化性: 39.1182 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.5
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5