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

• ChemBase编号: 616386
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(C(N(C(=O)CC(=O)NC23CC4CC(C2)CC(C3)C4)C)C)c([nH]nc1C)C
• Canonical SMILES: O=C(NC12CC3CC(C2)CC(C1)C3)CC(=O)N(C(c1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C21H32N4O2/c1-12-20(13(2)24-23-12)14(3)25(4)19(27)8-18(26)22-21-9-15-5-16(10-21)7-17(6-15)11-21/h14-17H,5-11H2,1-4H3,(H,22,26)(H,23,24)
• InChIKey: QWHJGQINJMPVRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.628214
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5908858
• LogD (pH = 7.4): 1.5935589
• Log P: 1.5935957
• 摩尔折射率: 105.3991 cm^3
• 极化性: 40.363094 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.62
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5