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

• ChemBase编号: 334772
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c12n(nc(c1)CNC(=O)COCc1ccccc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C)COCc1ccccc1
• InChI: InChI=1S/C20H27N5O3/c1-23(2)20(27)24-9-6-10-25-18(13-24)11-17(22-25)12-21-19(26)15-28-14-16-7-4-3-5-8-16/h3-5,7-8,11H,6,9-10,12-15H2,1-2H3,(H,21,26)
• InChIKey: QURVWDGUSGRFSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(benzyloxy)acetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-{[2-(benzyloxy)acetamido]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-({[(benzyloxy)acetyl]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: 13.265415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0680496
• LogD (pH = 7.4): 0.06807712
• Log P: 0.068078
• 摩尔折射率: 117.4803 cm^3
• 极化性: 40.51775 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.61
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6