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

• ChemBase编号: 690522
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c12n(nc(c1)CNC(=O)c1cc3c(occ3)cc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)cco2)N(C)C
• InChI: InChI=1S/C20H23N5O3/c1-23(2)20(27)24-7-3-8-25-17(13-24)11-16(22-25)12-21-19(26)15-4-5-18-14(10-15)6-9-28-18/h4-6,9-11H,3,7-8,12-13H2,1-2H3,(H,21,26)
• InChIKey: RZCZCBRZUFTZPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-benzofuran-5-ylformamido)methyl]-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-[(1-benzofuran-5-ylformamido)methyl]-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(1-benzofuran-5-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: 14.61424
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5309958
• LogD (pH = 7.4): 0.53102386
• Log P: 0.5310243
• 摩尔折射率: 115.9259 cm^3
• 极化性: 40.292656 Å^3
• 极化表面积: 83.61 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: 1.29
• LOG S: -3.08
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 3