2-[4-(1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 817382
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(cn(nc1)CCO)C1=CCN(Cc2cc(no2)C(C)C)CC1
• Canonical SMILES: OCCn1ncc(c1)C1=CCN(CC1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C17H24N4O2/c1-13(2)17-9-16(23-19-17)12-20-5-3-14(4-6-20)15-10-18-21(11-15)7-8-22/h3,9-11,13,22H,4-8,12H2,1-2H3
• InChIKey: DXUXSTCERBHUSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-(4-{1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl}pyrazol-1-yl)ethanol
• 别名: 2-(4-{1-[(3-isopropylisoxazol-5-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.398737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2996044
• LogD (pH = 7.4): 1.230282
• Log P: 1.47209
• 摩尔折射率: 102.3904 cm^3
• 极化性: 34.061417 Å^3
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -1.42
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 6