1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one

• ChemBase编号: 463306
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(C2N(C(=O)CCc3nn4c(c3)CNCCC4)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H24N6O2/c1-12-17(21-25-20-12)15-4-2-8-22(15)16(24)6-5-13-10-14-11-18-7-3-9-23(14)19-13/h10,15,18H,2-9,11H2,1H3
• InChIKey: XWAHIHPPLKTVME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• IUPAC传统名: 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• 别名: 2-{3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-pyrrolidinyl]-3-oxopropyl}-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): -3.3873887
• LogD (pH = 7.4): -1.7659627
• Log P: -0.49155274
• 摩尔折射率: 104.4225 cm^3
• 极化性: 35.109768 Å^3
• 极化表面积: 89.08 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: 1
• Log P: -0.58
• LOG S: -2.53
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4