1-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-cyclopentyl-1,4-diazepane

• ChemBase编号: 575795
• 分子式: C20H25ClFN5O
• 平均质量: 405.8968032
• 单一同位素质量: 405.17316635
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H25ClFN5O/c21-18-12-16(22)7-6-15(18)13-27-14-19(23-24-27)20(28)26-9-3-8-25(10-11-26)17-4-1-2-5-17/h6-7,12,14,17H,1-5,8-11,13H2
• InChIKey: GIACVXPPYATNLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-cyclopentyl-1,4-diazepane
• IUPAC传统名: 1-{1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-cyclopentyl-1,4-diazepane
• 别名: 1-{[1-(2-chloro-4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-cyclopentyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46423465
• LogD (pH = 7.4): 2.189361
• Log P: 3.4370737
• 摩尔折射率: 118.7807 cm^3
• 极化性: 40.54022 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.57
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4