methyl 2-{[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate

• ChemBase编号: 768278
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n12c(nnc1CCN(Cc1nn3c(c1)CN(C(=O)OC)CC3)CC2)C(C)C
• Canonical SMILES: COC(=O)N1CCn2c(C1)cc(n2)CN1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C18H27N7O2/c1-13(2)17-20-19-16-4-5-22(6-8-24(16)17)11-14-10-15-12-23(18(26)27-3)7-9-25(15)21-14/h10,13H,4-9,11-12H2,1-3H3
• InChIKey: NFWBQOCWDSLQFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• IUPAC传统名: methyl 2-({3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• 别名: methyl 2-[(3-isopropyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5024955
• LogD (pH = 7.4): 0.06318087
• Log P: 0.33450156
• 摩尔折射率: 113.7077 cm^3
• 极化性: 38.385094 Å^3
• 极化表面积: 81.31 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: 6
• 质子供体: 0
• Log P: -0.9
• LOG S: -1.46
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 4