2-(adamantan-1-yl)-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide

• ChemBase编号: 403007
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: C12(CC(=O)N(Cc3[nH]ncc3)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CN(C(=O)CC12CC3CC(C2)CC(C1)C3)Cc1ccn[nH]1
• InChI: InChI=1S/C17H25N3O/c1-20(11-15-2-3-18-19-15)16(21)10-17-7-12-4-13(8-17)6-14(5-12)9-17/h2-3,12-14H,4-11H2,1H3,(H,18,19)
• InChIKey: BPKRAQJIUPIKLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-methyl-N-(2H-pyrazol-3-ylmethyl)acetamide
• 别名: 2-(1-adamantyl)-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.97441
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9013324
• LogD (pH = 7.4): 1.9014754
• Log P: 1.9014783
• 摩尔折射率: 82.7306 cm^3
• 极化性: 31.936707 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4