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

• ChemBase编号: 349801
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c12n(nc(c1)CNC(=O)c1ncsc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1ncsc1)C1CCC1
• InChI: InChI=1S/C17H21N5O2S/c23-16(15-10-25-11-19-15)18-8-13-7-14-9-21(5-2-6-22(14)20-13)17(24)12-3-1-4-12/h7,10-12H,1-6,8-9H2,(H,18,23)
• InChIKey: JVWAQAXOEVDEAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,3-thiazole-4-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.239087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5270732
• LogD (pH = 7.4): 0.5271018
• Log P: 0.52710223
• 摩尔折射率: 105.4513 cm^3
• 极化性: 35.59927 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.22
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4