N-[2-(dimethylamino)ethyl]-5-(1,2,5-oxadiazole-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 607307
• 分子式: C15H21N7O3
• 平均质量: 347.37234
• 单一同位素质量: 347.17058757
• SMILES: c1(nn2c(c1)CN(C(=O)c1nonc1)CCC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1nonc1)C
• InChI: InChI=1S/C15H21N7O3/c1-20(2)7-4-16-14(23)12-8-11-10-21(5-3-6-22(11)18-12)15(24)13-9-17-25-19-13/h8-9H,3-7,10H2,1-2H3,(H,16,23)
• InChIKey: AVWBOUPFWFTFDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-(1,2,5-oxadiazole-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-(1,2,5-oxadiazole-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-(1,2,5-oxadiazol-3-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.046472
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.2022367
• LogD (pH = 7.4): -2.453653
• Log P: -1.3144859
• 摩尔折射率: 102.8405 cm^3
• 极化性: 33.219517 Å^3
• 极化表面积: 109.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.87
• 极化表面积: 109.39 Å^2
• 可自由旋转的化学键: 5