4-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole

• ChemBase编号: 755464
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N2C(c3c(onc3C)C)CCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H26N4O2/c1-12-17(13(2)25-22-12)16-9-6-10-23(16)19(24)15-11-20-21-18(15)14-7-4-3-5-8-14/h11,14,16H,3-10H2,1-2H3,(H,20,21)
• InChIKey: WFCTUQRCLPQZLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
• 别名: 4-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-2-pyrrolidinyl}-3,5-dimethylisoxazole

理论计算性质

JChem

• Acid pKa: 11.151898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7056582
• LogD (pH = 7.4): 2.705731
• Log P: 2.705809
• 摩尔折射率: 97.4179 cm^3
• 极化性: 35.977398 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.63
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3