1-[2-(3-chlorophenyl)ethyl]-4-{[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]amino}pyrrolidin-2-one

• ChemBase编号: 785805
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c1(c(n(nc1)CC)C)CNC1CC(=O)N(C1)CCc1cc(Cl)ccc1
• Canonical SMILES: CCn1ncc(c1C)CNC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C19H25ClN4O/c1-3-24-14(2)16(12-22-24)11-21-18-10-19(25)23(13-18)8-7-15-5-4-6-17(20)9-15/h4-6,9,12,18,21H,3,7-8,10-11,13H2,1-2H3
• InChIKey: KYXKJFRYVMSCAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chlorophenyl)ethyl]-4-{[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-[2-(3-chlorophenyl)ethyl]-4-{[(1-ethyl-5-methylpyrazol-4-yl)methyl]amino}pyrrolidin-2-one
• 别名: 1-[2-(3-chlorophenyl)ethyl]-4-{[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]amino}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15178047
• LogD (pH = 7.4): 1.5818666
• Log P: 2.3766506
• 摩尔折射率: 112.3809 cm^3
• 极化性: 38.85295 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.38
• LOG S: -3.81
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6