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

• ChemBase编号: 355249
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(nccc1)CC1OCCCN(Cc2c(Cn3nccc3)cccc2)C1
• Canonical SMILES: C1CCN(CC(O1)Cn1cccn1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H25N5O/c1-2-7-19(15-24-11-3-8-21-24)18(6-1)14-23-10-5-13-26-20(16-23)17-25-12-4-9-22-25/h1-4,6-9,11-12,20H,5,10,13-17H2
• InChIKey: QJKZLHMLIBFTDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6991738
• LogD (pH = 7.4): 1.0475287
• Log P: 2.197783
• 摩尔折射率: 124.7192 cm^3
• 极化性: 39.189125 Å^3
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -2.72
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 6