2-{5-[1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 678723
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ncccc3)CCC2)c([nH]nc1C)C1CC1
• Canonical SMILES: O=C(c1c(C)n[nH]c1C1CC1)N1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H20N6O2/c1-11-15(16(23-22-11)12-7-8-12)19(26)25-10-4-6-14(25)18-21-17(24-27-18)13-5-2-3-9-20-13/h2-3,5,9,12,14H,4,6-8,10H2,1H3,(H,22,23)
• InChIKey: HISGKWUCXSSYRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.790924
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0607517
• LogD (pH = 7.4): 2.0612252
• Log P: 2.0612485
• 摩尔折射率: 110.276 cm^3
• 极化性: 37.223213 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.75
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 4