2,5-dimethyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}furan-3-carboxamide

• ChemBase编号: 646971
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1nn2c(c1)CN(CC(C)C)CCC2
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1cc(oc1C)C)C
• InChI: InChI=1S/C19H28N4O2/c1-13(2)11-22-6-5-7-23-17(12-22)9-16(21-23)10-20-19(24)18-8-14(3)25-15(18)4/h8-9,13H,5-7,10-12H2,1-4H3,(H,20,24)
• InChIKey: SSWJYMBESUITQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}furan-3-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}furan-3-carboxamide
• 别名: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.411135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0499471
• LogD (pH = 7.4): 0.7034523
• Log P: 1.8148713
• 摩尔折射率: 110.9005 cm^3
• 极化性: 37.255352 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.89
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5