5-(5-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}furan-2-yl)-1H-pyrazole

• ChemBase编号: 853849
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(nn2c(c1)CN(Cc1oc(c3[nH]ncc3)cc1)CCC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)Cc1ccc(o1)c1ccn[nH]1)N1CCCC1
• InChI: InChI=1S/C20H24N6O2/c27-20(25-9-1-2-10-25)18-12-15-13-24(8-3-11-26(15)23-18)14-16-4-5-19(28-16)17-6-7-21-22-17/h4-7,12H,1-3,8-11,13-14H2,(H,21,22)
• InChIKey: BFXJDXTUECIZKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}furan-2-yl)-1H-pyrazole
• IUPAC传统名: 3-(5-{[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}furan-2-yl)-2H-pyrazole
• 别名: 5-{[5-(1H-pyrazol-5-yl)-2-furyl]methyl}-2-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 10.221512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4900658
• LogD (pH = 7.4): 0.7212564
• Log P: 0.8167101
• 摩尔折射率: 117.9009 cm^3
• 极化性: 40.759537 Å^3
• 极化表面积: 83.19 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: 1.25
• LOG S: -3.04
• 极化表面积: 83.19 Å^2
• 可自由旋转的化学键: 4