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

• ChemBase编号: 350717
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)CC12CC3CC(C1)CC(C2)C3)C
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H31N3O/c1-13-18(14(2)23-22-13)4-3-5-21-19(24)12-20-9-15-6-16(10-20)8-17(7-15)11-20/h15-17H,3-12H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: WPYKDUCGAFCBNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.122381
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.818517
• LogD (pH = 7.4): 2.821919
• Log P: 2.8219626
• 摩尔折射率: 97.0536 cm^3
• 极化性: 37.303024 Å^3
• 极化表面积: 57.78 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: 2
• Log P: 2.98
• LOG S: -4.15
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6