2-[(2,3-dihydro-1-benzofuran-2-ylformamido)methyl]-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 785097
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c12n(nc(c1)CNC(=O)C1Oc3c(C1)cccc3)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C20H25N5O3/c1-23(2)20(27)24-8-5-9-25-16(13-24)11-15(22-25)12-21-19(26)18-10-14-6-3-4-7-17(14)28-18/h3-4,6-7,11,18H,5,8-10,12-13H2,1-2H3,(H,21,26)
• InChIKey: XOTPQWOCYCPFBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-dihydro-1-benzofuran-2-ylformamido)methyl]-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-[(2,3-dihydro-1-benzofuran-2-ylformamido)methyl]-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(2,3-dihydro-1-benzofuran-2-ylcarbonyl)amino]methyl}-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.9809675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2864464
• LogD (pH = 7.4): 0.28647342
• Log P: 0.2864748
• 摩尔折射率: 115.4313 cm^3
• 极化性: 39.783962 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.37
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3