N-cyclopropyl-5-[2-(prop-2-en-1-ylsulfanyl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 438134
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(nn2c(c1)CN(C(=O)C(SCC=C)C)CCC2)C(=O)NC1CC1
• Canonical SMILES: C=CCSC(C(=O)N1CCCn2c(C1)cc(n2)C(=O)NC1CC1)C
• InChI: InChI=1S/C17H24N4O2S/c1-3-9-24-12(2)17(23)20-7-4-8-21-14(11-20)10-15(19-21)16(22)18-13-5-6-13/h3,10,12-13H,1,4-9,11H2,2H3,(H,18,22)
• InChIKey: BJFKNPOHHUWYRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[2-(prop-2-en-1-ylsulfanyl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[2-(prop-2-en-1-ylsulfanyl)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-[2-(allylthio)propanoyl]-N-cyclopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.168619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1133739
• LogD (pH = 7.4): 1.1133748
• Log P: 1.1133748
• 摩尔折射率: 107.5495 cm^3
• 极化性: 36.51497 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.09
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6