2-[5-(3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 482338
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(c2nn3c(c2)CN(C(=O)C2(ON=C(C2)C)C)CC3)nc2c(n1C)cccc2
• Canonical SMILES: CC1=NOC(C1)(C)C(=O)N1CCn2c(C1)cc(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H22N6O2/c1-13-11-20(2,28-23-13)19(27)25-8-9-26-14(12-25)10-16(22-26)18-21-15-6-4-5-7-17(15)24(18)3/h4-7,10H,8-9,11-12H2,1-3H3
• InChIKey: QIJWMIVXGGTAMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[5-(3,5-dimethyl-4H-1,2-oxazole-5-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-methyl-1,3-benzodiazole
• 别名: 5-[(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)carbonyl]-2-(1-methyl-1H-benzimidazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

Provided by Chembridge

• Log P: 3.12
• LOG S: -4.62
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 124.7592 cm^3
• 极化性: 41.23146 Å^3
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.00038
• LogD (pH = 7.4): 2.0163357
• Log P: 2.0165412