1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase编号: 477265
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(c2nn3c(c2)CN(C(=O)CCN2OCCC2)CC3)nc2c(n1C)cccc2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)c1nc2c(n1C)cccc2)CCN1CCCO1
• InChI: InChI=1S/C20H24N6O2/c1-23-18-6-3-2-5-16(18)21-20(23)17-13-15-14-24(10-11-26(15)22-17)19(27)7-9-25-8-4-12-28-25/h2-3,5-6,13H,4,7-12,14H2,1H3
• InChIKey: YACGZOIWMJSPNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-[2-(1-methyl-1,3-benzodiazol-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: 5-(3-isoxazolidin-2-ylpropanoyl)-2-(1-methyl-1H-benzimidazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8581114
• LogD (pH = 7.4): 0.8683074
• Log P: 0.868439
• 摩尔折射率: 126.1976 cm^3
• 极化性: 42.03144 Å^3
• 极化表面积: 68.42 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: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.45
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 4