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

• ChemBase编号: 378310
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: N1(C(=O)CC(C1)NCc1cn(nc1)C)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NCc1cnn(c1)C
• InChI: InChI=1S/C17H21ClN4O/c1-21-11-14(10-20-21)9-19-16-8-17(23)22(12-16)6-5-13-3-2-4-15(18)7-13/h2-4,7,10-11,16,19H,5-6,8-9,12H2,1H3
• InChIKey: YRWPBPWTBQYDAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chlorophenyl)ethyl]-4-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-[2-(3-chlorophenyl)ethyl]-4-{[(1-methylpyrazol-4-yl)methyl]amino}pyrrolidin-2-one
• 别名: 1-[2-(3-chlorophenyl)ethyl]-4-{[(1-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): -0.65930194
• LogD (pH = 7.4): 1.0750738
• Log P: 1.8202814
• 摩尔折射率: 102.4826 cm^3
• 极化性: 35.253025 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.02
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6