1-{5-[3-(5-methylfuran-2-yl)butyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}pyrrolidine

• ChemBase编号: 583187
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(nn2c(c1)CN(CCC(c1oc(cc1)C)C)CCC2)C(=O)N1CCCC1
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCCn2c(C1)cc(n2)C(=O)N1CCCC1)C
• InChI: InChI=1S/C21H30N4O2/c1-16(20-7-6-17(2)27-20)8-13-23-9-5-12-25-18(15-23)14-19(22-25)21(26)24-10-3-4-11-24/h6-7,14,16H,3-5,8-13,15H2,1-2H3
• InChIKey: JOLAZDBRHJPWAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.15340756
• LogD (pH = 7.4): 1.7999628
• Log P: 2.167155
• 摩尔折射率: 118.4536 cm^3
• 极化性: 40.216156 Å^3
• 极化表面积: 54.51 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: 0
• Log P: 2.23
• LOG S: -3.81
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5