[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]({[5-(furan-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl})methylamine

• ChemBase编号: 648639
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c12n(nc(c1)CN(Cc1noc(c1)C1CC1)C)CCN(C(=O)c1occc1)C2
• Canonical SMILES: CN(Cc1noc(c1)C1CC1)Cc1nn2c(c1)CN(CC2)C(=O)c1ccco1
• InChI: InChI=1S/C20H23N5O3/c1-23(12-16-10-19(28-22-16)14-4-5-14)11-15-9-17-13-24(6-7-25(17)21-15)20(26)18-3-2-8-27-18/h2-3,8-10,14H,4-7,11-13H2,1H3
• InChIKey: KWYUWLNNSLSAJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl]({[5-(furan-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl})methylamine
• IUPAC传统名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl]({[5-(furan-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl})methylamine
• 别名: 1-(5-cyclopropyl-3-isoxazolyl)-N-{[5-(2-furoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8590371
• LogD (pH = 7.4): 1.0459942
• Log P: 1.0489839
• 摩尔折射率: 114.6412 cm^3
• 极化性: 38.62532 Å^3
• 极化表面积: 80.54 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: 6
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.4
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 6