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

• ChemBase编号: 465503
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: n12c(cc(n1)CCC(=O)N1CCOCC1)CN(Cc1c(ncs1)C)CC2
• Canonical SMILES: O=C(N1CCOCC1)CCc1nn2c(c1)CN(CC2)Cc1scnc1C
• InChI: InChI=1S/C18H25N5O2S/c1-14-17(26-13-19-14)12-21-4-5-23-16(11-21)10-15(20-23)2-3-18(24)22-6-8-25-9-7-22/h10,13H,2-9,11-12H2,1H3
• InChIKey: KNVOMMKDBUJDBY-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-(morpholin-4-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-(morpholin-4-yl)propan-1-one
• 别名: 5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-[3-(4-morpholinyl)-3-oxopropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5362992
• LogD (pH = 7.4): 0.09748583
• Log P: 0.11619629
• 摩尔折射率: 111.7841 cm^3
• 极化性: 38.453358 Å^3
• 极化表面积: 63.49 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: -0.43
• LOG S: -2.88
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5