1-[5-(1-ethyl-1H-1,2,4-triazol-5-yl)-4-phenyl-1H-imidazol-1-yl]-3-phenylpropan-2-ol

• ChemBase编号: 600707
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(c2ncnn2CC)n(cnc1c1ccccc1)CC(Cc1ccccc1)O
• Canonical SMILES: CCn1ncnc1c1n(cnc1c1ccccc1)CC(Cc1ccccc1)O
• InChI: InChI=1S/C22H23N5O/c1-2-27-22(23-15-25-27)21-20(18-11-7-4-8-12-18)24-16-26(21)14-19(28)13-17-9-5-3-6-10-17/h3-12,15-16,19,28H,2,13-14H2,1H3
• InChIKey: SGRQJBIGOAQIEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(1-ethyl-1H-1,2,4-triazol-5-yl)-4-phenyl-1H-imidazol-1-yl]-3-phenylpropan-2-ol
• IUPAC传统名: 1-[5-(2-ethyl-1,2,4-triazol-3-yl)-4-phenylimidazol-1-yl]-3-phenylpropan-2-ol
• 别名: 1-[5-(1-ethyl-1H-1,2,4-triazol-5-yl)-4-phenyl-1H-imidazol-1-yl]-3-phenylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.676208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4999914
• LogD (pH = 7.4): 3.536753
• Log P: 3.5372467
• 摩尔折射率: 131.809 cm^3
• 极化性: 43.50964 Å^3
• 极化表面积: 68.76 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: 4
• 质子供体: 1
• Log P: 4.66
• LOG S: -5.9
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 7