N,N-diethyl-2-{[(furan-3-ylmethyl)(methyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 328033
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c12n(nc(c1)CN(Cc1cocc1)C)CCCN(C(=O)N(CC)CC)C2
• Canonical SMILES: CCN(C(=O)N1CCCn2c(C1)cc(n2)CN(Cc1cocc1)C)CC
• InChI: InChI=1S/C19H29N5O2/c1-4-22(5-2)19(25)23-8-6-9-24-18(14-23)11-17(20-24)13-21(3)12-16-7-10-26-15-16/h7,10-11,15H,4-6,8-9,12-14H2,1-3H3
• InChIKey: UJAGIFGGKPRSMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-{[(furan-3-ylmethyl)(methyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-diethyl-2-{[(furan-3-ylmethyl)(methyl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-diethyl-2-{[(3-furylmethyl)(methyl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.14390232
• LogD (pH = 7.4): 1.0516144
• Log P: 1.0928427
• 摩尔折射率: 113.663 cm^3
• 极化性: 38.834328 Å^3
• 极化表面积: 57.75 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: 0
• Log P: 1.97
• LOG S: -3.5
• 极化表面积: 57.75 Å^2
• 可自由旋转的化学键: 6