methyl 5-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 766357
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(nn2c(c1)CN(Cc1nc(cs1)C(C)C)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C16H22N4O2S/c1-11(2)14-10-23-15(17-14)9-19-5-4-6-20-12(8-19)7-13(18-20)16(21)22-3/h7,10-11H,4-6,8-9H2,1-3H3
• InChIKey: ZHKDUBIZSNOVHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6877489
• LogD (pH = 7.4): 2.1605346
• Log P: 2.1715906
• 摩尔折射率: 100.8722 cm^3
• 极化性: 34.34154 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.5
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5