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

• ChemBase编号: 765675
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c12n(nc(c1)CNC(=O)NCc1occc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(NCc1ccco1)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C17H24N6O3/c1-21(2)17(25)22-6-4-7-23-14(12-22)9-13(20-23)10-18-16(24)19-11-15-5-3-8-26-15/h3,5,8-9H,4,6-7,10-12H2,1-2H3,(H2,18,19,24)
• InChIKey: GMRMGNGYPFZNIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(furan-2-ylmethyl)carbamoyl]amino}methyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-({[(furan-2-ylmethyl)carbamoyl]amino}methyl)-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-[({[(2-furylmethyl)amino]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: 14.074342
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8074516
• LogD (pH = 7.4): -0.8074237
• Log P: -0.8074233
• 摩尔折射率: 106.9912 cm^3
• 极化性: 36.046913 Å^3
• 极化表面积: 95.64 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: 4
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.8
• 极化表面积: 95.64 Å^2
• 可自由旋转的化学键: 4