N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 610999
• 分子式: C15H20N6OS
• 平均质量: 332.4239
• 单一同位素质量: 332.14193029
• SMILES: c12nc(cn1CCS2)CNC(=O)CCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(NCc1nc2n(c1)CCS2)CCc1cc2n(n1)CCNC2
• InChI: InChI=1S/C15H20N6OS/c22-14(17-8-12-10-20-5-6-23-15(20)18-12)2-1-11-7-13-9-16-3-4-21(13)19-11/h7,10,16H,1-6,8-9H2,(H,17,22)
• InChIKey: XHOJOZGTGKGMHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.990754
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2810884
• LogD (pH = 7.4): -0.5657654
• Log P: -0.12669492
• 摩尔折射率: 100.7299 cm^3
• 极化性: 34.3223 Å^3
• 极化表面积: 76.77 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: 4
• 质子供体: 2
• Log P: -1.97
• LOG S: -1.25
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5