1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 488132
• 分子式: C21H22F2N6O
• 平均质量: 412.4357864
• 单一同位素质量: 412.18231579
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H22F2N6O/c22-18-5-1-6-19(23)17(18)14-29-15-20(25-26-29)21(30)28-9-3-8-27(10-11-28)13-16-4-2-7-24-12-16/h1-2,4-7,12,15H,3,8-11,13-14H2
• InChIKey: NFEICDPHDDMJHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{1-[(2,6-difluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-{[1-(2,6-difluorobenzyl)-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): 0.53324044
• LogD (pH = 7.4): 1.9552197
• Log P: 2.1278298
• 摩尔折射率: 120.2348 cm^3
• 极化性: 40.401894 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.64
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5