1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 754456
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCCC(C1)c1onc(n1)C(C)C
• InChI: InChI=1S/C19H23N5O3/c1-11(2)17-20-18(27-23-17)13-5-4-8-24(10-13)19(25)15-9-14(21-22-15)16-7-6-12(3)26-16/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H,21,22)
• InChIKey: UOXFBNNDQNDCSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]piperidine
• 别名: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 8.666332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7507694
• LogD (pH = 7.4): 2.7288134
• Log P: 2.7510583
• 摩尔折射率: 101.3243 cm^3
• 极化性: 38.224823 Å^3
• 极化表面积: 101.05 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: 0.98
• LOG S: -2.73
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 4