1-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-phenylazepane

• ChemBase编号: 752486
• 分子式: C28H28N4O
• 平均质量: 436.54812
• 单一同位素质量: 436.22631154
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)C(c1ccccc1)c1ccccc1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C28H28N4O/c33-28(31-19-10-17-23(18-20-31)22-11-4-1-5-12-22)26-21-32(30-29-26)27(24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-9,11-16,21,23,27H,10,17-20H2
• InChIKey: LZQNEGUQUIZGCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-phenylazepane
• IUPAC传统名: 1-[1-(diphenylmethyl)-1,2,3-triazole-4-carbonyl]-4-phenylazepane
• 别名: 1-{[1-(diphenylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-phenylazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.928544
• LogD (pH = 7.4): 5.928544
• Log P: 5.928544
• 摩尔折射率: 142.1002 cm^3
• 极化性: 49.97806 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.67
• LOG S: -6.88
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5