5-benzyl-N-[1-(furan-2-yl)ethyl]-N-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 609281
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(nn2c(c1)CN(Cc1ccccc1)CCC2)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: CN(C(=O)c1nn2c(c1)CN(CCC2)Cc1ccccc1)C(c1ccco1)C
• InChI: InChI=1S/C22H26N4O2/c1-17(21-10-6-13-28-21)24(2)22(27)20-14-19-16-25(11-7-12-26(19)23-20)15-18-8-4-3-5-9-18/h3-6,8-10,13-14,17H,7,11-12,15-16H2,1-2H3
• InChIKey: HLXYIXIFBRNDSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-N-[1-(furan-2-yl)ethyl]-N-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-benzyl-N-[1-(furan-2-yl)ethyl]-N-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-benzyl-N-[1-(2-furyl)ethyl]-N-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1265525
• LogD (pH = 7.4): 2.5740361
• Log P: 2.7605493
• 摩尔折射率: 120.8127 cm^3
• 极化性: 41.471794 Å^3
• 极化表面积: 54.51 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: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.27
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5