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

• ChemBase编号: 568422
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H28N6O/c30-23(22-19-29(26-25-22)14-5-10-20-7-2-1-3-8-20)28-13-6-12-27(15-16-28)18-21-9-4-11-24-17-21/h1-4,7-9,11,17,19H,5-6,10,12-16,18H2
• InChIKey: GLHGRQMCOARYHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9794236
• LogD (pH = 7.4): 2.4024854
• Log P: 2.5756557
• 摩尔折射率: 129.158 cm^3
• 极化性: 44.604168 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.41
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7