1-cyclohexyl-4-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]-1,4-diazepane

• ChemBase编号: 669700
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1CCN(C2CCCCC2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C23H33N5O/c29-23(27-15-8-14-26(17-18-27)21-12-5-2-6-13-21)22-19-28(25-24-22)16-7-11-20-9-3-1-4-10-20/h1,3-4,9-10,19,21H,2,5-8,11-18H2
• InChIKey: WVJNFWDDVQJHLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.75274307
• LogD (pH = 7.4): 2.4115732
• Log P: 3.8681257
• 摩尔折射率: 127.7165 cm^3
• 极化性: 44.39094 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.4
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6