3-{[3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}phenol

• ChemBase编号: 740540
• 分子式: C15H16F3N3O
• 平均质量: 311.3022496
• 单一同位素质量: 311.12454681
• SMILES: n1(c(nc(n1)CC1CC1)Cc1cc(O)ccc1)CC(F)(F)F
• Canonical SMILES: Oc1cccc(c1)Cc1nc(nn1CC(F)(F)F)CC1CC1
• InChI: InChI=1S/C15H16F3N3O/c16-15(17,18)9-21-14(8-11-2-1-3-12(22)6-11)19-13(20-21)7-10-4-5-10/h1-3,6,10,22H,4-5,7-9H2
• InChIKey: LUWSOGQHGDAXDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}phenol
• IUPAC传统名: 3-{[5-(cyclopropylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl}phenol
• 别名: 3-{[3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.948819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.77349
• LogD (pH = 7.4): 3.7725184
• Log P: 3.7737422
• 摩尔折射率: 87.3278 cm^3
• 极化性: 27.700792 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.35
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 6