3-{5-[(5-chlorothiophen-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(2-hydroxyethyl)propanamide

• ChemBase编号: 597551
• 分子式: C16H21ClN4O2S
• 平均质量: 368.88154
• 单一同位素质量: 368.10737461
• SMILES: n12c(cc(n1)CCC(=O)NCCO)CN(Cc1sc(cc1)Cl)CC2
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)Cc1ccc(s1)Cl
• InChI: InChI=1S/C16H21ClN4O2S/c17-15-3-2-14(24-15)11-20-6-7-21-13(10-20)9-12(19-21)1-4-16(23)18-5-8-22/h2-3,9,22H,1,4-8,10-11H2,(H,18,23)
• InChIKey: QXBAOPBWNCROQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(5-chlorothiophen-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(2-hydroxyethyl)propanamide
• IUPAC传统名: 3-{5-[(5-chlorothiophen-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(2-hydroxyethyl)propanamide
• 别名: 3-{5-[(5-chloro-2-thienyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}-N-(2-hydroxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.109392
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.90594167
• LogD (pH = 7.4): 1.1764255
• Log P: 1.1812383
• 摩尔折射率: 105.3758 cm^3
• 极化性: 36.497448 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.19
• LOG S: -3.04
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7