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

• ChemBase编号: 610510
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CN3Cc4c(CC3)cccc4)CC2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)N1CCn2c(C1)cc(n2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H23N5O2/c1-15-20(28-14-22-15)21(27)25-8-9-26-19(13-25)10-18(23-26)12-24-7-6-16-4-2-3-5-17(16)11-24/h2-5,10,14H,6-9,11-13H2,1H3
• InChIKey: BRNCOVGPXIQXDF-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8490305
• LogD (pH = 7.4): 0.69723487
• Log P: 0.9525406
• 摩尔折射率: 117.4754 cm^3
• 极化性: 39.79554 Å^3
• 极化表面积: 67.4 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: -0.39
• LOG S: -2.93
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 3