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

• ChemBase编号: 738382
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c12n(nc(c1)CNC(=O)c1cocc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cocc1)N(C)C
• InChI: InChI=1S/C16H21N5O3/c1-19(2)16(23)20-5-3-6-21-14(10-20)8-13(18-21)9-17-15(22)12-4-7-24-11-12/h4,7-8,11H,3,5-6,9-10H2,1-2H3,(H,17,22)
• InChIKey: MFVRLEOFDZYWCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(furan-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-[(furan-3-ylformamido)methyl]-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-[(3-furoylamino)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: 13.849008
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.48788202
• LogD (pH = 7.4): -0.48785412
• Log P: -0.48785362
• 摩尔折射率: 99.5982 cm^3
• 极化性: 32.86002 Å^3
• 极化表面积: 83.61 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: 0.21
• LOG S: -3.11
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 3