methyl 5-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 837127
• 分子式: C17H20N4O5S
• 平均质量: 392.4295
• 单一同位素质量: 392.11544076
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)OC)CC1)c1cc2c(N(CCO2)C)cc1
• Canonical SMILES: COC(=O)c1cc2n(n1)CCN(C2)S(=O)(=O)c1ccc2c(c1)OCCN2C
• InChI: InChI=1S/C17H20N4O5S/c1-19-7-8-26-16-10-13(3-4-15(16)19)27(23,24)20-5-6-21-12(11-20)9-14(18-21)17(22)25-2/h3-4,9-10H,5-8,11H2,1-2H3
• InChIKey: KLTRLLHRFQBNQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-ylsulfonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.89561254
• LogD (pH = 7.4): 0.895613
• Log P: 0.895613
• 摩尔折射率: 110.0099 cm^3
• 极化性: 37.969746 Å^3
• 极化表面积: 93.97 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: 6
• 质子供体: 0
• Log P: 2.29
• LOG S: -4.02
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 3