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

• ChemBase编号: 352961
• 分子式: C14H19ClN4O3
• 平均质量: 326.77866
• 单一同位素质量: 326.11456817
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)Cc1c(Cl)n(nc1c1noc(c1)C)C
• InChI: InChI=1S/C14H19ClN4O3/c1-9-5-12(17-22-9)13-11(14(15)18(2)16-13)7-19-3-4-21-8-10(20)6-19/h5,10,20H,3-4,6-8H2,1-2H3
• InChIKey: NLUCWFISLFKVDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}-1,4-oxazepan-6-ol
• 别名: 4-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.097323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32679862
• LogD (pH = 7.4): 0.7331957
• Log P: 0.7957553
• 摩尔折射率: 94.3309 cm^3
• 极化性: 32.728756 Å^3
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.45
• LOG S: -0.96
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 3