1-(3-{3-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl}-1H-pyrazol-1-yl)butan-2-ol

• ChemBase编号: 463791
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: n1c(c(cnc1c1cc(c2nn(cc2)CC(O)CC)ccc1)F)N(C)C
• Canonical SMILES: CCC(Cn1ccc(n1)c1cccc(c1)c1ncc(c(n1)N(C)C)F)O
• InChI: InChI=1S/C19H22FN5O/c1-4-15(26)12-25-9-8-17(23-25)13-6-5-7-14(10-13)18-21-11-16(20)19(22-18)24(2)3/h5-11,15,26H,4,12H2,1-3H3
• InChIKey: IDGATIJXFAUJAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl}-1H-pyrazol-1-yl)butan-2-ol
• IUPAC传统名: 1-(3-{3-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl}pyrazol-1-yl)butan-2-ol
• 别名: 1-(3-{3-[4-(dimethylamino)-5-fluoro-2-pyrimidinyl]phenyl}-1H-pyrazol-1-yl)-2-butanol

理论计算性质

JChem

• Acid pKa: 14.739858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9642947
• LogD (pH = 7.4): 3.9722626
• Log P: 3.9723651
• 摩尔折射率: 121.9946 cm^3
• 极化性: 38.942112 Å^3
• 极化表面积: 67.07 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: 1
• Log P: 3.23
• LOG S: -4.55
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6