1-[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepane

• ChemBase编号: 824578
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(N2CCCNCC2)ncc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)N1CCNCCC1)C)c1ccccc1
• InChI: InChI=1S/C20H24N6/c1-15-19(16(2)26(24-15)17-7-4-3-5-8-17)18-9-11-22-20(23-18)25-13-6-10-21-12-14-25/h3-5,7-9,11,21H,6,10,12-14H2,1-2H3
• InChIKey: GUGRKIBGYQXQEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepane
• IUPAC传统名: 1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepane
• 别名: 1-[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2-pyrimidinyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.362001
• LogD (pH = 7.4): 0.73854876
• Log P: 2.8104224
• 摩尔折射率: 105.5848 cm^3
• 极化性: 41.29071 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.62
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3