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

• ChemBase编号: 416545
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NC(c1nccs1)C
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NC(c1nccs1)C)C
• InChI: InChI=1S/C16H23N5OS/c1-11(2)20-6-4-7-21-13(10-20)9-14(19-21)15(22)18-12(3)16-17-5-8-23-16/h5,8-9,11-12H,4,6-7,10H2,1-3H3,(H,18,22)
• InChIKey: GOUUHURMJHNYBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.876194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6220943
• LogD (pH = 7.4): 1.0317557
• Log P: 1.4096848
• 摩尔折射率: 102.6904 cm^3
• 极化性: 34.6647 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: 0.82
• LOG S: -2.33
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4