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

• ChemBase编号: 505474
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1(C(=O)CC(C1)NCc1cn(nc1)CC)CC1CCCCC1
• Canonical SMILES: CCn1ncc(c1)CNC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C17H28N4O/c1-2-21-12-15(10-19-21)9-18-16-8-17(22)20(13-16)11-14-6-4-3-5-7-14/h10,12,14,16,18H,2-9,11,13H2,1H3
• InChIKey: SIFHGEGXHWHVJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-4-{[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-4-{[(1-ethylpyrazol-4-yl)methyl]amino}pyrrolidin-2-one
• 别名: 1-(cyclohexylmethyl)-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): -0.8036106
• LogD (pH = 7.4): 0.93074775
• Log P: 1.6741936
• 摩尔折射率: 98.8038 cm^3
• 极化性: 34.110363 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: 3.0
• LOG S: -2.46
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5