2-(adamantan-1-yl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylacetamide

• ChemBase编号: 482441
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1([nH]nc(c1)CN(C(=O)CC12CC3CC(C2)CC(C1)C3)C)C1CC1
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C1CC1)C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H29N3O/c1-23(12-17-7-18(22-21-17)16-2-3-16)19(24)11-20-8-13-4-14(9-20)6-15(5-13)10-20/h7,13-16H,2-6,8-12H2,1H3,(H,21,22)
• InChIKey: XJJAWHMFBLQSDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylacetamide
• 别名: 2-(1-adamantyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.068045
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.686158
• LogD (pH = 7.4): 2.686278
• Log P: 2.6862798
• 摩尔折射率: 94.674 cm^3
• 极化性: 36.65246 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.2
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5