1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-3-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 727390
• 分子式: C16H20ClN7O
• 平均质量: 361.8293
• 单一同位素质量: 361.14178598
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1CC(c2nnc[nH]2)CCC1
• Canonical SMILES: Cc1onc(c1)c1nn(c(c1CN1CCCC(C1)c1nnc[nH]1)Cl)C
• InChI: InChI=1S/C16H20ClN7O/c1-10-6-13(22-25-10)14-12(15(17)23(2)21-14)8-24-5-3-4-11(7-24)16-18-9-19-20-16/h6,9,11H,3-5,7-8H2,1-2H3,(H,18,19,20)
• InChIKey: LVCDXKVCTFMDDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-3-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}-3-(4H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}-3-(4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 10.714208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1607219
• LogD (pH = 7.4): 0.5532827
• Log P: 1.1143434
• 摩尔折射率: 108.5478 cm^3
• 极化性: 36.84883 Å^3
• 极化表面积: 88.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.38
• 极化表面积: 88.66 Å^2
• 可自由旋转的化学键: 4