2-{[(benzylcarbamoyl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 497424
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c12n(nc(c1)CNC(=O)NCc1ccccc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(NCc1ccccc1)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H26N6O2/c1-23(2)19(27)24-9-6-10-25-17(14-24)11-16(22-25)13-21-18(26)20-12-15-7-4-3-5-8-15/h3-5,7-8,11H,6,9-10,12-14H2,1-2H3,(H2,20,21,26)
• InChIKey: GMKZGYWKIYWLJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(benzylcarbamoyl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-{[(benzylcarbamoyl)amino]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-({[(benzylamino)carbonyl]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: 14.612623
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.13230173
• LogD (pH = 7.4): 0.13232969
• Log P: 0.13233007
• 摩尔折射率: 114.6003 cm^3
• 极化性: 39.116394 Å^3
• 极化表面积: 82.5 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: 3
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.27
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 4