3-[(2-{2-[(propan-2-yl)carbamoyl]ethyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 489486
• 分子式: C17H25N7O3
• 平均质量: 375.4255
• 单一同位素质量: 375.2018877
• SMILES: c1(nc(no1)CN1Cc2n(nc(c2)CCC(=O)NC(C)C)CCC1)C(=O)N
• Canonical SMILES: CC(NC(=O)CCc1nn2c(c1)CN(CCC2)Cc1noc(n1)C(=O)N)C
• InChI: InChI=1S/C17H25N7O3/c1-11(2)19-15(25)5-4-12-8-13-9-23(6-3-7-24(13)21-12)10-14-20-17(16(18)26)27-22-14/h8,11H,3-7,9-10H2,1-2H3,(H2,18,26)(H,19,25)
• InChIKey: VPIHTOSEKISHNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-{2-[(propan-2-yl)carbamoyl]ethyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-({2-[2-(isopropylcarbamoyl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[2-[3-(isopropylamino)-3-oxopropyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.143134
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.62301517
• LogD (pH = 7.4): -0.5888028
• Log P: -0.5882971
• 摩尔折射率: 110.9441 cm^3
• 极化性: 36.982433 Å^3
• 极化表面积: 132.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.25
• LOG S: -2.18
• 极化表面积: 132.17 Å^2
• 可自由旋转的化学键: 7