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

• ChemBase编号: 749582
• 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(Cc2cn(nc2)c2cc(F)ccc2)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C19H23FN6O/c1-24-18(13-27)22-23-19(24)15-4-3-7-25(12-15)10-14-9-21-26(11-14)17-6-2-5-16(20)8-17/h2,5-6,8-9,11,15,27H,3-4,7,10,12-13H2,1H3
• InChIKey: KYWXDBHGMRNNBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol
• IUPAC传统名: [5-(1-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}piperidin-3-yl)-4-methyl-1,2,4-triazol-3-yl]methanol
• 别名: [5-(1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}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): -1.5175196
• LogD (pH = 7.4): 0.2565048
• Log P: 1.1424085
• 摩尔折射率: 103.4723 cm^3
• 极化性: 38.59176 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