1-(3-chloro-4-methoxyphenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 655356
• 分子式: C17H19ClN4O3
• 平均质量: 362.81076
• 单一同位素质量: 362.11456817
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1cn(nc1)C)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C17H19ClN4O3/c1-21-9-11(8-20-21)7-19-17(24)12-5-16(23)22(10-12)13-3-4-15(25-2)14(18)6-13/h3-4,6,8-9,12H,5,7,10H2,1-2H3,(H,19,24)
• InChIKey: QUNZWKBRTSDKST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methoxyphenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-chloro-4-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(3-chloro-4-methoxyphenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.142757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6960365
• LogD (pH = 7.4): 0.69611615
• Log P: 0.6961172
• 摩尔折射率: 104.521 cm^3
• 极化性: 35.698696 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.33
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5