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

• ChemBase编号: 479601
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C12(CC3CC(C1)CC(C2)C3)C(CNC(=O)CCc1c([nH]nc1C)C)O
• Canonical SMILES: O=C(CCc1c(C)n[nH]c1C)NCC(C12CC3CC(C2)CC(C1)C3)O
• InChI: InChI=1S/C20H31N3O2/c1-12-17(13(2)23-22-12)3-4-19(25)21-11-18(24)20-8-14-5-15(9-20)7-16(6-14)10-20/h14-16,18,24H,3-11H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: UUXRTACQSZFYEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.252594
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8995397
• LogD (pH = 7.4): 1.902923
• Log P: 1.9029664
• 摩尔折射率: 98.2611 cm^3
• 极化性: 37.928173 Å^3
• 极化表面积: 78.01 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: 3
• 质子供体: 3
• Log P: 2.75
• LOG S: -4.07
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6