4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 706160
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(Cn2nccc2)OCCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C20H25N5O/c1-23-13-18(20(22-23)17-7-3-2-4-8-17)14-24-10-6-12-26-19(15-24)16-25-11-5-9-21-25/h2-5,7-9,11,13,19H,6,10,12,14-16H2,1H3
• InChIKey: PTVYFBIPMKRXJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-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): -0.3656635
• LogD (pH = 7.4): 1.3863856
• Log P: 2.5063856
• 摩尔折射率: 124.8708 cm^3
• 极化性: 40.560314 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: 2.43
• LOG S: -2.83
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 5