3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(1-methyl-1H-indazol-6-yl)piperidine-1-carboxamide

• ChemBase编号: 473148
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1c(noc1C)C1CN(C(=O)Nc2cc3n(ncc3cc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1noc(n1)C)Nc1ccc2c(c1)n(C)nc2
• InChI: InChI=1S/C17H20N6O2/c1-11-19-16(21-25-11)13-4-3-7-23(10-13)17(24)20-14-6-5-12-9-18-22(2)15(12)8-14/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H,20,24)
• InChIKey: FDSCPJLZNFEZSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(1-methyl-1H-indazol-6-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(1-methylindazol-6-yl)piperidine-1-carboxamide
• 别名: N-(1-methyl-1H-indazol-6-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.986459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8464282
• LogD (pH = 7.4): 1.8464421
• Log P: 1.8464434
• 摩尔折射率: 105.9456 cm^3
• 极化性: 35.532288 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.29
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 2