2-(adamantan-1-yl)-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 630446
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: n1n(c(c(c1C)CCNC(=O)CC12CC3CC(C1)CC(C2)C3)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)CC12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C21H33N3O/c1-4-24-15(3)19(14(2)23-24)5-6-22-20(25)13-21-10-16-7-17(11-21)9-18(8-16)12-21/h16-18H,4-13H2,1-3H3,(H,22,25)
• InChIKey: BEQKOARSWBHXBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-(1-adamantyl)-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.931908
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.855542
• LogD (pH = 7.4): 2.8578484
• Log P: 2.857878
• 摩尔折射率: 112.4172 cm^3
• 极化性: 39.06381 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.39
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6