3-{5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 603380
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n12c(cc(n1)CCC(=O)N1CCCC1)CN(Cc1c(ncs1)C)CC2
• Canonical SMILES: O=C(N1CCCC1)CCc1nn2c(c1)CN(CC2)Cc1scnc1C
• InChI: InChI=1S/C18H25N5OS/c1-14-17(25-13-19-14)12-21-8-9-23-16(11-21)10-15(20-23)4-5-18(24)22-6-2-3-7-22/h10,13H,2-9,11-12H2,1H3
• InChIKey: LKNMYWLUGSIJAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{5-[(4-methyl-1,3-thiazol-5-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-[3-oxo-3-(1-pyrrolidinyl)propyl]-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): 0.08799867
• LogD (pH = 7.4): 0.72178376
• Log P: 0.7404942
• 摩尔折射率: 110.2506 cm^3
• 极化性: 37.73341 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 0.06
• LOG S: -3.18
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5