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

• ChemBase编号: 555183
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N1C(c2nonc2C)CCC1
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1c1nonc1C)C
• InChI: InChI=1S/C18H26N6O2/c1-12(2)22-7-5-9-24-14(11-22)10-15(19-24)18(25)23-8-4-6-16(23)17-13(3)20-26-21-17/h10,12,16H,4-9,11H2,1-3H3
• InChIKey: DZRAOAXQUXTPBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-{1-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]pyrrolidin-2-yl}-1,2,5-oxadiazole
• IUPAC传统名: 3-(1-{5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• 别名: 5-isopropyl-2-{[2-(4-methyl-1,2,5-oxadiazol-3-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): -1.2786059
• LogD (pH = 7.4): 0.37471297
• Log P: 0.7520785
• 摩尔折射率: 110.284 cm^3
• 极化性: 36.743416 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.61
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 3