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

• ChemBase编号: 743227
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ccncc3)CCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCC1c1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H22N6O2/c1-3-10-25-13(2)15(12-21-25)19(26)24-11-4-5-16(24)18-22-17(23-27-18)14-6-8-20-9-7-14/h6-9,12,16H,3-5,10-11H2,1-2H3
• InChIKey: ONFLETZVPXHFEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9477209
• LogD (pH = 7.4): 1.9483048
• Log P: 1.9483122
• 摩尔折射率: 123.3517 cm^3
• 极化性: 37.933132 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.09
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5