3-(propan-2-yl)-5-{1-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]pyrrolidin-2-yl}-1,2,4-oxadiazole

• ChemBase编号: 666102
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N1C(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1c1onc(n1)C(C)C)C
• InChI: InChI=1S/C20H30N6O2/c1-13(2)18-21-19(28-23-18)17-7-5-9-25(17)20(27)16-11-15-12-24(14(3)4)8-6-10-26(15)22-16/h11,13-14,17H,5-10,12H2,1-4H3
• InChIKey: WSAGDJIFVYATKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-5-{1-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]pyrrolidin-2-yl}-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-(1-{5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazole
• 别名: 5-isopropyl-2-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.34469774
• LogD (pH = 7.4): 2.0019844
• Log P: 2.3793828
• 摩尔折射率: 119.613 cm^3
• 极化性: 40.405598 Å^3
• 极化表面积: 80.29 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: 6
• 质子供体: 0
• Log P: 1.24
• LOG S: -3.08
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4