1-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-4-phenylazepane

• ChemBase编号: 598959
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(c(nn(c1)C)C)c1nc(N2CCC(c3ccccc3)CCC2)ncc1
• Canonical SMILES: Cn1cc(c(n1)C)c1ccnc(n1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C21H25N5/c1-16-19(15-25(2)24-16)20-10-12-22-21(23-20)26-13-6-9-18(11-14-26)17-7-4-3-5-8-17/h3-5,7-8,10,12,15,18H,6,9,11,13-14H2,1-2H3
• InChIKey: ILSAWWBHCGGJGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1428957
• LogD (pH = 7.4): 4.144607
• Log P: 4.144629
• 摩尔折射率: 116.7426 cm^3
• 极化性: 40.838017 Å^3
• 极化表面积: 46.84 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 4.13
• LOG S: -5.26
• 极化表面积: 46.84 Å^2