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

• ChemBase编号: 459788
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: c12n(nc(c1)CNC(=O)C(=O)c1occc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)C(=O)c1ccco1)N(C)C
• InChI: InChI=1S/C17H21N5O4/c1-20(2)17(25)21-6-4-7-22-13(11-21)9-12(19-22)10-18-16(24)15(23)14-5-3-8-26-14/h3,5,8-9H,4,6-7,10-11H2,1-2H3,(H,18,24)
• InChIKey: CEBYTEBHWNBWMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(furan-2-yl)-2-oxoacetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-{[2-(furan-2-yl)-2-oxoacetamido]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-({[2-furyl(oxo)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: 11.434863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70822257
• LogD (pH = 7.4): -0.7082296
• Log P: -0.7081937
• 摩尔折射率: 104.4172 cm^3
• 极化性: 35.004807 Å^3
• 极化表面积: 100.68 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: 5
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.36
• 极化表面积: 100.68 Å^2
• 可自由旋转的化学键: 4