4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 558246
• 分子式: C20H30FN5
• 平均质量: 359.4841032
• 单一同位素质量: 359.24852421
• SMILES: c1(ncnn1CC)CN1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: CCn1ncnc1CN1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H30FN5/c1-4-26-20(22-15-23-26)14-24-10-5-11-25(19(13-24)16(2)3)12-17-6-8-18(21)9-7-17/h6-9,15-16,19H,4-5,10-14H2,1-3H3
• InChIKey: SDGYEIHNLVSNIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-2-isopropyl-1,4-diazepane
• 别名: 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-(4-fluorobenzyl)-2-isopropyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.069748156
• LogD (pH = 7.4): 1.5260589
• Log P: 3.164282
• 摩尔折射率: 115.9127 cm^3
• 极化性: 39.83513 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.47
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6