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

• ChemBase编号: 468668
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c1(nc(cs1)C(=O)N)N1Cc2n(nc(c2)CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)c1scc(n1)C(=O)N
• InChI: InChI=1S/C17H22N6O2S/c18-16(25)14-10-26-17(20-14)22-6-1-7-23-13(9-22)8-12(21-23)4-5-15(24)19-11-2-3-11/h8,10-11H,1-7,9H2,(H2,18,25)(H,19,24)
• InChIKey: JTBKZHQTTXTJHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(cyclopropylcarbamoyl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-{2-[2-(cyclopropylcarbamoyl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-1,3-thiazole-4-carboxamide
• 别名: 2-[2-[3-(cyclopropylamino)-3-oxopropyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1554985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.46007282
• LogD (pH = 7.4): 0.4601225
• Log P: 0.4601231
• 摩尔折射率: 109.5795 cm^3
• 极化性: 36.67897 Å^3
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -2.03
• LOG S: -1.51
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 6