(1R)-2-{3-[3-(2-methylpyridin-4-yl)phenyl]-1H-pyrazol-1-yl}-1-phenylethan-1-ol

• ChemBase编号: 732946
• 分子式: C23H21N3O
• 平均质量: 355.43234
• 单一同位素质量: 355.16846231
• SMILES: n1n(ccc1c1cc(c2cc(ncc2)C)ccc1)C[C@@H](c1ccccc1)O
• Canonical SMILES: Cc1nccc(c1)c1cccc(c1)c1ccn(n1)C[C@@H](c1ccccc1)O
• InChI: InChI=1S/C23H21N3O/c1-17-14-20(10-12-24-17)19-8-5-9-21(15-19)22-11-13-26(25-22)16-23(27)18-6-3-2-4-7-18/h2-15,23,27H,16H2,1H3/t23-/m0/s1
• InChIKey: ULXTWRBALULTEE-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-2-{3-[3-(2-methylpyridin-4-yl)phenyl]-1H-pyrazol-1-yl}-1-phenylethan-1-ol
• IUPAC传统名: (1R)-2-{3-[3-(2-methylpyridin-4-yl)phenyl]pyrazol-1-yl}-1-phenylethanol
• 别名: (1R)-2-{3-[3-(2-methyl-4-pyridinyl)phenyl]-1H-pyrazol-1-yl}-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 13.9610405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6775012
• LogD (pH = 7.4): 4.080173
• Log P: 4.089243
• 摩尔折射率: 117.8715 cm^3
• 极化性: 43.851856 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: 4.13
• LOG S: -5.32
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 5