({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amine

• ChemBase编号: 646025
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nc(on1)CNCC1(Cn2nc(cc2C)C)CC1)c1occc1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNCc2onc(n2)c2ccco2)CC1
• InChI: InChI=1S/C17H21N5O2/c1-12-8-13(2)22(20-12)11-17(5-6-17)10-18-9-15-19-16(21-24-15)14-4-3-7-23-14/h3-4,7-8,18H,5-6,9-11H2,1-2H3
• InChIKey: YOMQUKVGHNGDHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amine
• IUPAC传统名: ({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amine
• 别名: ({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl){[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.016602293
• LogD (pH = 7.4): 1.6332941
• Log P: 2.0086093
• 摩尔折射率: 111.6072 cm^3
• 极化性: 34.30848 Å^3
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.22
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 7