[(1-ethyl-1H-pyrazol-4-yl)methyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(propan-2-yl)amine

• ChemBase编号: 601657
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: c12c(cnn1cc(cn2)CN(Cc1cn(nc1)CC)C(C)C)c1ccccc1
• Canonical SMILES: CCn1ncc(c1)CN(C(C)C)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C22H26N6/c1-4-27-15-19(11-24-27)14-26(17(2)3)13-18-10-23-22-21(12-25-28(22)16-18)20-8-6-5-7-9-20/h5-12,15-17H,4,13-14H2,1-3H3
• InChIKey: VKXDGTYOJMTGHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(propan-2-yl)amine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl](isopropyl)({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4908895
• LogD (pH = 7.4): 3.1452181
• Log P: 3.524119
• 摩尔折射率: 134.8845 cm^3
• 极化性: 44.112392 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.88
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 7