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

• ChemBase编号: 739170
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c12n(nc(c1)CNC(=O)C1Cc3c(OC1)cccc3)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C21H27N5O3/c1-24(2)21(28)25-8-5-9-26-18(13-25)11-17(23-26)12-22-20(27)16-10-15-6-3-4-7-19(15)29-14-16/h3-4,6-7,11,16H,5,8-10,12-14H2,1-2H3,(H,22,27)
• InChIKey: WNLKTPQTPISAOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dihydro-2H-1-benzopyran-3-ylformamido)methyl]-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-[(3,4-dihydro-2H-1-benzopyran-3-ylformamido)methyl]-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(3,4-dihydro-2H-chromen-3-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: 13.907288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41972744
• LogD (pH = 7.4): 0.41975537
• Log P: 0.41975585
• 摩尔折射率: 120.2883 cm^3
• 极化性: 41.620247 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: 0.62
• LOG S: -2.63
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3