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

• ChemBase编号: 642227
• 分子式: C18H21F3N4O2
• 平均质量: 382.3801496
• 单一同位素质量: 382.16166059
• SMILES: n12c(cc(n1)CCC(=O)NCCO)CN(Cc1c(c(c(cc1)F)F)F)CC2
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C18H21F3N4O2/c19-15-3-1-12(17(20)18(15)21)10-24-6-7-25-14(11-24)9-13(23-25)2-4-16(27)22-5-8-26/h1,3,9,26H,2,4-8,10-11H2,(H,22,27)
• InChIKey: BQFPUMXGDVMDBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.121233
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2979746
• LogD (pH = 7.4): 0.84744644
• Log P: 0.9264221
• 摩尔折射率: 105.1704 cm^3
• 极化性: 35.042442 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: -0.5
• LOG S: -2.87
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7