N-(1-{4-[1-(2-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 569724
• 分子式: C19H19ClN6O
• 平均质量: 382.84676
• 单一同位素质量: 382.13088694
• SMILES: n1(ncc(c1)c1nc(N2CC(NC(=O)C)CC2)ncc1)c1c(Cl)cccc1
• Canonical SMILES: CC(=O)NC1CCN(C1)c1nccc(n1)c1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C19H19ClN6O/c1-13(27)23-15-7-9-25(12-15)19-21-8-6-17(24-19)14-10-22-26(11-14)18-5-3-2-4-16(18)20/h2-6,8,10-11,15H,7,9,12H2,1H3,(H,23,27)
• InChIKey: XQAXMYDSNSICJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[1-(2-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-(1-{4-[1-(2-chlorophenyl)pyrazol-4-yl]pyrimidin-2-yl}pyrrolidin-3-yl)acetamide
• 别名: N-(1-{4-[1-(2-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}pyrrolidin-3-yl)acetamide

理论计算性质

Provided by Chembridge

• LOG S: -4.42
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.84

JChem

• 摩尔折射率: 104.9878 cm^3
• 极化性: 41.116764 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.223054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5281234
• LogD (pH = 7.4): 2.5295506
• Log P: 2.529569