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

• ChemBase编号: 647591
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: n1(c2c(c3nccc(c3)CO)ccc(c2)OC)nc(cc1C)C
• Canonical SMILES: COc1ccc(c(c1)n1nc(cc1C)C)c1nccc(c1)CO
• InChI: InChI=1S/C18H19N3O2/c1-12-8-13(2)21(20-12)18-10-15(23-3)4-5-16(18)17-9-14(11-22)6-7-19-17/h4-10,22H,11H2,1-3H3
• InChIKey: UIHRHFRFDKSQHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7767315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.260974
• LogD (pH = 7.4): 2.2801285
• Log P: 2.280378
• 摩尔折射率: 90.0473 cm^3
• 极化性: 35.982487 Å^3
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.15
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 4