4-(propan-2-yl)-2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-1,3-thiazole

• ChemBase编号: 498911
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(nn2c(c1)CN(C(=O)c1nc(cs1)C(C)C)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1scc(n1)C(C)C)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C18H23N5O2S/c1-12(2)15-11-26-16(19-15)18(25)22-7-8-23-13(10-22)9-14(20-23)17(24)21-5-3-4-6-21/h9,11-12H,3-8,10H2,1-2H3
• InChIKey: OEHBNALLVZRBGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(propan-2-yl)-2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-1,3-thiazole
• IUPAC传统名: 4-isopropyl-2-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-1,3-thiazole
• 别名: 5-[(4-isopropyl-1,3-thiazol-2-yl)carbonyl]-2-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6729167
• LogD (pH = 7.4): 1.6729177
• Log P: 1.6729177
• 摩尔折射率: 110.8736 cm^3
• 极化性: 37.160137 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.69
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3