N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-[3-(1H-pyrazol-1-yl)azetidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 575065
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1c(onc1CNC(=O)c1cnc(N2CC(n3nccc3)C2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N1CC(C1)n1cccn1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H21N7O2/c1-12(2)18-22-15(23-27-18)9-20-17(26)13-4-5-16(19-8-13)24-10-14(11-24)25-7-3-6-21-25/h3-8,12,14H,9-11H2,1-2H3,(H,20,26)
• InChIKey: WKOIMHKTQXXVHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-[3-(1H-pyrazol-1-yl)azetidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[3-(pyrazol-1-yl)azetidin-1-yl]pyridine-3-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[3-(1H-pyrazol-1-yl)azetidin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.186071
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9331391
• LogD (pH = 7.4): 2.0152464
• Log P: 2.0164056
• 摩尔折射率: 111.6934 cm^3
• 极化性: 36.58634 Å^3
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.33
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 6