4-{4-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}-1,4-oxazepane

• ChemBase编号: 441362
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(cn(nc1)c1cc(OC)ccc1)c1nc(N2CCCOCC2)ncc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)c1ccnc(n1)N1CCOCCC1
• InChI: InChI=1S/C19H21N5O2/c1-25-17-5-2-4-16(12-17)24-14-15(13-21-24)18-6-7-20-19(22-18)23-8-3-10-26-11-9-23/h2,4-7,12-14H,3,8-11H2,1H3
• InChIKey: CQMBUHHKEKQISH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}-1,4-oxazepane
• IUPAC传统名: 4-{4-[1-(3-methoxyphenyl)pyrazol-4-yl]pyrimidin-2-yl}-1,4-oxazepane
• 别名: 4-{4-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-2-pyrimidinyl}-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6378255
• LogD (pH = 7.4): 2.6392295
• Log P: 2.6392477
• 摩尔折射率: 100.6259 cm^3
• 极化性: 39.405495 Å^3
• 极化表面积: 65.3 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: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.19
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 4