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

• ChemBase编号: 481164
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n1c(noc1CCc1n[nH]c(c1C)C)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C16H25N5O/c1-11-12(2)18-19-14(11)4-5-16-17-15(20-22-16)10-13-6-8-21(3)9-7-13/h13H,4-10H2,1-3H3,(H,18,19)
• InChIKey: NBHRRUWXBVONIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.419485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.929666
• LogD (pH = 7.4): 0.7787328
• Log P: 2.2488134
• 摩尔折射率: 88.818 cm^3
• 极化性: 32.511047 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -1.99
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5