4-{1-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-4-phenyl-1H-imidazol-5-yl}phenol

• ChemBase编号: 474435
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(cc1)O)C(c1ncnn1C)C1CC1
• Canonical SMILES: Oc1ccc(cc1)c1c(ncn1C(c1ncnn1C)C1CC1)c1ccccc1
• InChI: InChI=1S/C22H21N5O/c1-26-22(23-13-25-26)21(17-7-8-17)27-14-24-19(15-5-3-2-4-6-15)20(27)16-9-11-18(28)12-10-16/h2-6,9-14,17,21,28H,7-8H2,1H3
• InChIKey: OXHIKPLRJSCUNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.810128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6755142
• LogD (pH = 7.4): 3.900921
• Log P: 3.9067023
• 摩尔折射率: 119.3727 cm^3
• 极化性: 43.520035 Å^3
• 极化表面积: 68.76 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: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.73
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 5