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

• ChemBase编号: 548096
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(cn(nc1)c1cc(OC)ccc1)c1nc(N2CCN(C(=O)C)CCC2)ncc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)c1ccnc(n1)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C21H24N6O2/c1-16(28)25-9-4-10-26(12-11-25)21-22-8-7-20(24-21)17-14-23-27(15-17)18-5-3-6-19(13-18)29-2/h3,5-8,13-15H,4,9-12H2,1-2H3
• InChIKey: BASQCPBDUYILJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[1-(3-methoxyphenyl)pyrazol-4-yl]pyrimidin-2-yl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-{4-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9303054
• LogD (pH = 7.4): 1.9317435
• Log P: 1.931762
• 摩尔折射率: 111.8727 cm^3
• 极化性: 43.60166 Å^3
• 极化表面积: 76.38 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: 1.44
• LOG S: -3.29
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4