1-({[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}methyl)cyclohexan-1-ol

• ChemBase编号: 862828
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(noc1c1cnc(NCC2(O)CCCCC2)cc1)C1CC1
• Canonical SMILES: OC1(CCCCC1)CNc1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C17H22N4O2/c22-17(8-2-1-3-9-17)11-19-14-7-6-13(10-18-14)16-20-15(21-23-16)12-4-5-12/h6-7,10,12,22H,1-5,8-9,11H2,(H,18,19)
• InChIKey: AGRCCFLWLKWATR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}methyl)cyclohexan-1-ol
• IUPAC传统名: 1-({[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}methyl)cyclohexan-1-ol
• 别名: 1-({[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino}methyl)cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.405376
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7131927
• LogD (pH = 7.4): 2.8293962
• Log P: 2.83111
• 摩尔折射率: 99.3458 cm^3
• 极化性: 33.465244 Å^3
• 极化表面积: 84.07 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: 2
• Log P: 2.72
• LOG S: -5.02
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 5