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

• ChemBase编号: 680321
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(nn2c(c1)CN(Cc1c(cc3c(c1)CCC3)OC)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C19H23N3O3/c1-24-18-9-14-5-3-4-13(14)8-15(18)11-21-6-7-22-16(12-21)10-17(20-22)19(23)25-2/h8-10H,3-7,11-12H2,1-2H3
• InChIKey: YLXNNJWTPTYXRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.474113
• LogD (pH = 7.4): 2.8471885
• Log P: 2.8547935
• 摩尔折射率: 107.0229 cm^3
• 极化性: 36.407627 Å^3
• 极化表面积: 56.59 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: 5
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.51
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5