4-fluoro-N-(2-{[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-3-yl]formamido}ethyl)benzamide

• ChemBase编号: 315526
• 分子式: C18H18FN5O3
• 平均质量: 371.3656232
• 单一同位素质量: 371.13936768
• SMILES: c12c(cnn1cc(cn2)CCO)C(=O)NCCNC(=O)c1ccc(cc1)F
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H18FN5O3/c19-14-3-1-13(2-4-14)17(26)20-6-7-21-18(27)15-10-23-24-11-12(5-8-25)9-22-16(15)24/h1-4,9-11,25H,5-8H2,(H,20,26)(H,21,27)
• InChIKey: KAGAGHFQHYDDNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-(2-{[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-3-yl]formamido}ethyl)benzamide
• IUPAC传统名: 4-fluoro-N-(2-{[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-3-yl]formamido}ethyl)benzamide
• 别名: N-{2-[(4-fluorobenzoyl)amino]ethyl}-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.797111
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.267336
• LogD (pH = 7.4): 0.267338
• Log P: 0.2673396
• 摩尔折射率: 107.6001 cm^3
• 极化性: 35.35761 Å^3
• 极化表面积: 108.62 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: 5
• 质子供体: 3
• Log P: 0.92
• LOG S: -2.69
• 极化表面积: 108.62 Å^2
• 可自由旋转的化学键: 7