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

• ChemBase编号: 673858
• 分子式: C17H16N6O2S
• 平均质量: 368.41294
• 单一同位素质量: 368.10554478
• SMILES: c1(nn2c(c1)CN(C(=O)c1nnsc1)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C(=O)c1csnn1)Nc1ccccc1
• InChI: InChI=1S/C17H16N6O2S/c24-16(18-12-5-2-1-3-6-12)14-9-13-10-22(7-4-8-23(13)20-14)17(25)15-11-26-21-19-15/h1-3,5-6,9,11H,4,7-8,10H2,(H,18,24)
• InChIKey: BYTUDYGEPJWWCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.552844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6843297
• LogD (pH = 7.4): 1.6843275
• Log P: 1.6843305
• 摩尔折射率: 110.3072 cm^3
• 极化性: 35.85629 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.31
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 3