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

• ChemBase编号: 362487
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(nn2c(c1)CN(Cc1c(cc3c(c1)OCO3)OC)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1cc2OCOc2cc1OC
• InChI: InChI=1S/C18H21N3O5/c1-23-15-8-17-16(25-11-26-17)6-12(15)9-20-4-3-5-21-13(10-20)7-14(19-21)18(22)24-2/h6-8H,3-5,9-11H2,1-2H3
• InChIKey: CTOKNQRPNDHFGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7612699
• LogD (pH = 7.4): 1.5043935
• Log P: 1.5303012
• 摩尔折射率: 104.774 cm^3
• 极化性: 36.12814 Å^3
• 极化表面积: 75.05 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: 7
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.5
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 5