1-cyclopentyl-4-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-2-one

• ChemBase编号: 665781
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c(c2cn(nc2)C)c([nH]c1C1CN(C(=O)C1)C1CCCC1)C
• Canonical SMILES: O=C1CC(CN1C1CCCC1)c1nc(c([nH]1)C)c1cnn(c1)C
• InChI: InChI=1S/C17H23N5O/c1-11-16(13-8-18-21(2)9-13)20-17(19-11)12-7-15(23)22(10-12)14-5-3-4-6-14/h8-9,12,14H,3-7,10H2,1-2H3,(H,19,20)
• InChIKey: OJPWDIPNNYYJEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[4-methyl-5-(1-methylpyrazol-4-yl)-3H-imidazol-2-yl]pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 12.834536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7496995
• LogD (pH = 7.4): 1.2271216
• Log P: 1.2391039
• 摩尔折射率: 99.2808 cm^3
• 极化性: 34.75361 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.45
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3