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

• ChemBase编号: 763666
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(C(=O)N2CC(Cn3nccc3)OCCC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C20H23N5O3/c1-27-19-7-3-2-6-18(19)25-13-16(12-22-25)20(26)23-9-5-11-28-17(14-23)15-24-10-4-8-21-24/h2-4,6-8,10,12-13,17H,5,9,11,14-15H2,1H3
• InChIKey: BTIJTVSQAOKFJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3300587
• LogD (pH = 7.4): 1.3301911
• Log P: 1.3301928
• 摩尔折射率: 116.3572 cm^3
• 极化性: 40.193165 Å^3
• 极化表面积: 74.41 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: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.92
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 5