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

• ChemBase编号: 665619
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: N1(C(=O)CCC1)c1cc(NCc2n[nH]c(c2)C)ccc1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C15H18N4O/c1-11-8-13(18-17-11)10-16-12-4-2-5-14(9-12)19-7-3-6-15(19)20/h2,4-5,8-9,16H,3,6-7,10H2,1H3,(H,17,18)
• InChIKey: WRLURJGNOXWMFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.484682
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0833393
• LogD (pH = 7.4): 1.0844791
• Log P: 1.0844936
• 摩尔折射率: 80.0535 cm^3
• 极化性: 29.305243 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.38
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4