N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2,1,3-benzoxadiazole-5-carboxamide

• ChemBase编号: 354976
• 分子式: C18H21N7O3
• 平均质量: 383.40444
• 单一同位素质量: 383.17058757
• SMILES: c12n(nc(c1)CNC(=O)c1cc3c(non3)cc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)non2)N(C)C
• InChI: InChI=1S/C18H21N7O3/c1-23(2)18(27)24-6-3-7-25-14(11-24)9-13(20-25)10-19-17(26)12-4-5-15-16(8-12)22-28-21-15/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,19,26)
• InChIKey: MEBFXMCDFILTRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2,1,3-benzoxadiazole-5-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2,1,3-benzoxadiazole-5-carboxamide
• 别名: 2-{[(2,1,3-benzoxadiazol-5-ylcarbonyl)amino]methyl}-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.186801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2781049
• LogD (pH = 7.4): -0.27807686
• Log P: -0.27807644
• 摩尔折射率: 113.1616 cm^3
• 极化性: 38.610344 Å^3
• 极化表面积: 109.39 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: 1
• Log P: 0.31
• LOG S: -3.57
• 极化表面积: 109.39 Å^2
• 可自由旋转的化学键: 3