5-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 746343
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1Cc2n(nc(c2)C(=O)O)CCC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C16H20N4O3S/c1-9(2)14-17-10(3)13(24-14)15(21)19-5-4-6-20-11(8-19)7-12(18-20)16(22)23/h7,9H,4-6,8H2,1-3H3,(H,22,23)
• InChIKey: KWFQYNXPQPSHQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1771364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.74587417
• LogD (pH = 7.4): -1.8868303
• Log P: 1.3910272
• 摩尔折射率: 101.33 cm^3
• 极化性: 33.65991 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.37
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3