5-(propan-2-yl)-N-(1,3-thiazol-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 710129
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NCc1nccs1
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NCc1nccs1)C
• InChI: InChI=1S/C15H21N5OS/c1-11(2)19-5-3-6-20-12(10-19)8-13(18-20)15(21)17-9-14-16-4-7-22-14/h4,7-8,11H,3,5-6,9-10H2,1-2H3,(H,17,21)
• InChIKey: HMUOMVRXHUCLOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-N-(1,3-thiazol-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-isopropyl-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-isopropyl-N-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.76258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.190956
• LogD (pH = 7.4): 0.46294826
• Log P: 0.84092057
• 摩尔折射率: 98.1965 cm^3
• 极化性: 32.830498 Å^3
• 极化表面积: 63.05 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: 0.48
• LOG S: -1.94
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4