N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 655635
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1nn2c(c1)CN(CCC2)C
• InChI: InChI=1S/C20H26N4O2/c1-23-7-4-8-24-17(13-23)11-18(22-24)20(25)21-12-16-9-14-5-3-6-15(14)10-19(16)26-2/h9-11H,3-8,12-13H2,1-2H3,(H,21,25)
• InChIKey: DGXZCDFFITXRAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.996253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65583456
• LogD (pH = 7.4): 2.0339072
• Log P: 2.1855927
• 摩尔折射率: 113.8381 cm^3
• 极化性: 38.492664 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.71
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4