[5-(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol

• ChemBase编号: 861363
• 分子式: C19H23FN6O
• 平均质量: 370.4239232
• 单一同位素质量: 370.19173761
• SMILES: c1(n(c(nn1)CO)C)C1CN(Cc2c(n3nccc3)ccc(c2)F)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C19H23FN6O/c1-24-18(13-27)22-23-19(24)14-4-2-8-25(11-14)12-15-10-16(20)5-6-17(15)26-9-3-7-21-26/h3,5-7,9-10,14,27H,2,4,8,11-13H2,1H3
• InChIKey: WXQCWUSEZCGQGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol
• IUPAC传统名: [5-(1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)-4-methyl-1,2,4-triazol-3-yl]methanol
• 别名: (5-{1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.828281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7019805
• LogD (pH = 7.4): 0.055296108
• Log P: 1.1424085
• 摩尔折射率: 103.4723 cm^3
• 极化性: 38.59004 Å^3
• 极化表面积: 72.0 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: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.68
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5