1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepane

• ChemBase编号: 661049
• 分子式: C22H30FN5O
• 平均质量: 399.5049032
• 单一同位素质量: 399.24343883
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1CCN(Cc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCCN(CC1)C(=O)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C22H30FN5O/c23-20-9-4-8-19(14-20)15-26-10-5-11-27(13-12-26)22(29)21-17-28(25-24-21)16-18-6-2-1-3-7-18/h4,8-9,14,17-18H,1-3,5-7,10-13,15-16H2
• InChIKey: ZWASQXOXTFSVOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0739264
• LogD (pH = 7.4): 3.4442928
• Log P: 3.5926104
• 摩尔折射率: 123.3077 cm^3
• 极化性: 42.293297 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.88
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5