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

• ChemBase编号: 726262
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12n(nc(c1)CN1Cc3c(CC1)cccc3)CCN(C(=O)C1ON=C(C1)C)C2
• Canonical SMILES: CC1=NOC(C1)C(=O)N1CCn2c(C1)cc(n2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H25N5O2/c1-15-10-20(28-23-15)21(27)25-8-9-26-19(14-25)11-18(22-26)13-24-7-6-16-4-2-3-5-17(16)12-24/h2-5,11,20H,6-10,12-14H2,1H3
• InChIKey: ZDGJULKBRJRNMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{[5-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-({5-[(3-methyl-4,5-dihydro-5-isoxazolyl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 15.336734
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3558741
• LogD (pH = 7.4): 1.1950839
• Log P: 1.4504508
• 摩尔折射率: 117.4518 cm^3
• 极化性: 40.715347 Å^3
• 极化表面积: 62.96 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: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -3.02
• 极化表面积: 62.96 Å^2
• 可自由旋转的化学键: 3