{4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]pyridin-2-yl}methanol

• ChemBase编号: 643815
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: n1(c2c(c3cc(ncc3)CO)ccc(c2)C)nc(cc1C)C
• Canonical SMILES: OCc1nccc(c1)c1ccc(cc1n1nc(cc1C)C)C
• InChI: InChI=1S/C18H19N3O/c1-12-4-5-17(15-6-7-19-16(10-15)11-22)18(8-12)21-14(3)9-13(2)20-21/h4-10,22H,11H2,1-3H3
• InChIKey: PZTHXUIVHCDQCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]pyridin-2-yl}methanol
• IUPAC传统名: {4-[2-(3,5-dimethylpyrazol-1-yl)-4-methylphenyl]pyridin-2-yl}methanol
• 别名: {4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]-2-pyridinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.161667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6033854
• LogD (pH = 7.4): 2.6465132
• Log P: 2.6470923
• 摩尔折射率: 88.4751 cm^3
• 极化性: 35.260315 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.68
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 3