4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 744901
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CC(Cn2nccc2)OCCC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCCOC(C1)Cn1cccn1)n1cccn1
• InChI: InChI=1S/C19H22FN5O/c20-17-4-5-19(25-10-2-7-22-25)16(12-17)13-23-8-3-11-26-18(14-23)15-24-9-1-6-21-24/h1-2,4-7,9-10,12,18H,3,8,11,13-15H2
• InChIKey: ZISRIRCOWCPJCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.15346116
• LogD (pH = 7.4): 1.60571
• Log P: 2.2739704
• 摩尔折射率: 109.7813 cm^3
• 极化性: 37.760715 Å^3
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.94
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 5