2-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-1,2-oxazinane

• ChemBase编号: 501068
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(C(=O)N2OCCCC2)n[nH]c(c1)Cn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)N1CCCCO1
• InChI: InChI=1S/C14H19N5O2/c1-10-7-11(2)18(17-10)9-12-8-13(16-15-12)14(20)19-5-3-4-6-21-19/h7-8H,3-6,9H2,1-2H3,(H,15,16)
• InChIKey: LIOXGLVIQZHSKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-1,2-oxazinane
• IUPAC传统名: 2-{5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-1,2-oxazinane
• 别名: 2-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-1,2-oxazinane

理论计算性质

JChem

• Acid pKa: 10.163223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9187384
• LogD (pH = 7.4): 0.92067456
• Log P: 0.92143875
• 摩尔折射率: 90.2711 cm^3
• 极化性: 29.05457 Å^3
• 极化表面积: 76.04 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: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -3.82
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 3