1-cyclopentyl-4-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 704773
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nn2c(c1)CNCC2)c1n(CC2CN(C(=O)C2)C2CCCC2)ccn1
• Canonical SMILES: O=C1CC(CN1C1CCCC1)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H26N6O/c26-18-9-14(13-24(18)15-3-1-2-4-15)12-23-7-6-21-19(23)17-10-16-11-20-5-8-25(16)22-17/h6-7,10,14-15,20H,1-5,8-9,11-13H2
• InChIKey: LHNXDMHXLXKQGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]methyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.670613
• LogD (pH = 7.4): 0.1426607
• Log P: 0.7109541
• 摩尔折射率: 120.307 cm^3
• 极化性: 38.634274 Å^3
• 极化表面积: 67.98 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: 4
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.49
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4