1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine

• ChemBase编号: 575512
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(c2nc(on2)C)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)c1noc(n1)C)C
• InChI: InChI=1S/C16H25N5O/c1-5-21-12(3)15(11(2)18-21)10-20-8-6-14(7-9-20)16-17-13(4)22-19-16/h14H,5-10H2,1-4H3
• InChIKey: YLXVOKAAUDOAIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine
• IUPAC传统名: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine
• 别名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine

理论计算性质

JChem

• 极化性: 32.504574 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8255796
• LogD (pH = 7.4): 0.95721513
• Log P: 1.7134297
• 摩尔折射率: 99.4713 cm^3

Provided by Chembridge

• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -1.43