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

• ChemBase编号: 847585
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)N1C(c2nonc2C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H20N6O2/c1-10-14(19-23-18-10)13-4-2-6-20(13)15(22)12-8-11-9-16-5-3-7-21(11)17-12/h8,13,16H,2-7,9H2,1H3
• InChIKey: HMCYMEAGROCOIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-(1-{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-methyl-4-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}pyrrolidin-2-yl)-1,2,5-oxadiazole
• 别名: 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: 1
• LogD (pH = 5.5): -3.0172865
• LogD (pH = 7.4): -1.2909906
• Log P: -0.40435243
• 摩尔折射率: 95.8219 cm^3
• 极化性: 31.25312 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.52
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 2