3-phenyl-5-[1-(3-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole

• ChemBase编号: 370098
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2c(n[nH]c2)CCC)CCC1
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-2-7-15-14(12-20-22-15)19(25)24-11-6-10-16(24)18-21-17(23-26-18)13-8-4-3-5-9-13/h3-5,8-9,12,16H,2,6-7,10-11H2,1H3,(H,20,22)
• InChIKey: DVOXGPSRRCAOKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.404053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4167619
• LogD (pH = 7.4): 3.4168668
• Log P: 3.4169114
• 摩尔折射率: 109.6897 cm^3
• 极化性: 37.047096 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.94
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5