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

• ChemBase编号: 729092
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: N1(C(=O)CC(C1)NCc1cn(nc1)CC)CCc1cc(Cl)ccc1
• Canonical SMILES: CCn1ncc(c1)CNC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C18H23ClN4O/c1-2-23-12-15(11-21-23)10-20-17-9-18(24)22(13-17)7-6-14-4-3-5-16(19)8-14/h3-5,8,11-12,17,20H,2,6-7,9-10,13H2,1H3
• InChIKey: AECXJARPSJVKSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chlorophenyl)ethyl]-4-{[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-[2-(3-chlorophenyl)ethyl]-4-{[(1-ethylpyrazol-4-yl)methyl]amino}pyrrolidin-2-one
• 别名: 1-[2-(3-chlorophenyl)ethyl]-4-{[(1-ethyl-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): -0.3007143
• LogD (pH = 7.4): 1.433644
• Log P: 2.1770895
• 摩尔折射率: 107.2312 cm^3
• 极化性: 37.091602 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: 3.16
• LOG S: -3.4
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6