4-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 673391
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c1(C(=O)N2CC(Cn3nccc3)OCCC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C19H20FN5O2/c20-15-5-1-4-14(10-15)18-17(11-21-23-18)19(26)24-7-3-9-27-16(12-24)13-25-8-2-6-22-25/h1-2,4-6,8,10-11,16H,3,7,9,12-13H2,(H,21,23)
• InChIKey: DBUDGEVOVHFUBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• Acid pKa: 10.5424795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8818516
• LogD (pH = 7.4): 1.8816948
• Log P: 1.8820071
• 摩尔折射率: 110.2003 cm^3
• 极化性: 38.016304 Å^3
• 极化表面积: 76.04 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.38
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4