methyl 5-[(8-methoxy-2H-chromen-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 711442
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(nn2c(c1)CN(CC1=Cc3c(OC1)c(OC)ccc3)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2n(n1)CCN(C2)CC1=Cc2c(OC1)c(OC)ccc2
• InChI: InChI=1S/C19H21N3O4/c1-24-17-5-3-4-14-8-13(12-26-18(14)17)10-21-6-7-22-15(11-21)9-16(20-22)19(23)25-2/h3-5,8-9H,6-7,10-12H2,1-2H3
• InChIKey: IIKRPUXQYMGVTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(8-methoxy-2H-chromen-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[(8-methoxy-2H-chromen-3-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(8-methoxy-2H-chromen-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.425073
• LogD (pH = 7.4): 1.7736444
• Log P: 1.7805196
• 摩尔折射率: 108.7189 cm^3
• 极化性: 37.088337 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.94
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 5