1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,4-diazepane

• ChemBase编号: 553172
• 分子式: C18H27FN6
• 平均质量: 346.4455832
• 单一同位素质量: 346.22812311
• SMILES: n1n[nH]c(n1)CCN1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)CCc1nnn[nH]1)C
• InChI: InChI=1S/C18H27FN6/c1-14(2)17-13-24(11-8-18-20-22-23-21-18)9-3-10-25(17)12-15-4-6-16(19)7-5-15/h4-7,14,17H,3,8-13H2,1-2H3,(H,20,21,22,23)
• InChIKey: GQZUUDRKYRWESR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.47845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.116267785
• LogD (pH = 7.4): 0.54097176
• Log P: 0.5554234
• 摩尔折射率: 100.0466 cm^3
• 极化性: 37.144947 Å^3
• 极化表面积: 60.94 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: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.67
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6