N-(2-hydroxyethyl)-3-[5-(5-methylthiophene-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide

• ChemBase编号: 407796
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)NCCO)CC2)cc(sc1)C
• Canonical SMILES: OCCNC(=O)CCc1cc2n(n1)CCN(C2)C(=O)c1csc(c1)C
• InChI: InChI=1S/C17H22N4O3S/c1-12-8-13(11-25-12)17(24)20-5-6-21-15(10-20)9-14(19-21)2-3-16(23)18-4-7-22/h8-9,11,22H,2-7,10H2,1H3,(H,18,23)
• InChIKey: GCCPYYPQZKNNTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.976509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28116682
• LogD (pH = 7.4): 0.2812141
• Log P: 0.2812147
• 摩尔折射率: 107.0124 cm^3
• 极化性: 35.904976 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.17
• LOG S: -2.15
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6