1-{3-[3-(3-methylpyridin-2-yl)phenyl]-1H-pyrazol-1-yl}butan-2-ol

• ChemBase编号: 352348
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: n1n(ccc1c1cc(c2ncccc2C)ccc1)CC(O)CC
• Canonical SMILES: CCC(Cn1ccc(n1)c1cccc(c1)c1ncccc1C)O
• InChI: InChI=1S/C19H21N3O/c1-3-17(23)13-22-11-9-18(21-22)15-7-4-8-16(12-15)19-14(2)6-5-10-20-19/h4-12,17,23H,3,13H2,1-2H3
• InChIKey: MLIXUQHORJTCKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(3-methylpyridin-2-yl)phenyl]-1H-pyrazol-1-yl}butan-2-ol
• IUPAC传统名: 1-{3-[3-(3-methylpyridin-2-yl)phenyl]pyrazol-1-yl}butan-2-ol
• 别名: 1-{3-[3-(3-methyl-2-pyridinyl)phenyl]-1H-pyrazol-1-yl}-2-butanol

理论计算性质

JChem

• Acid pKa: 14.739866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9258902
• LogD (pH = 7.4): 4.010795
• Log P: 4.0120015
• 摩尔折射率: 102.6092 cm^3
• 极化性: 37.910244 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.26
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 5