3,5-dimethyl-N-[(3-methyl-1H-pyrazol-5-yl)methyl]adamantane-1-carboxamide

• ChemBase编号: 775030
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: C12(C(=O)NCc3[nH]nc(c3)C)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: Cc1n[nH]c(c1)CNC(=O)C12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C18H27N3O/c1-12-4-14(21-20-12)8-19-15(22)18-7-13-5-16(2,10-18)9-17(3,6-13)11-18/h4,13H,5-11H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: YWSRPGQZLMTAAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[(3-methyl-1H-pyrazol-5-yl)methyl]adamantane-1-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-[(5-methyl-2H-pyrazol-3-yl)methyl]adamantane-1-carboxamide
• 别名: 3,5-dimethyl-N-[(3-methyl-1H-pyrazol-5-yl)methyl]adamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.550944
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4754448
• LogD (pH = 7.4): 2.4766173
• Log P: 2.4766324
• 摩尔折射率: 86.8264 cm^3
• 极化性: 33.697617 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.02
• LOG S: -3.97
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3