1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 430569
• 分子式: C19H27FN6O
• 平均质量: 374.4556832
• 单一同位素质量: 374.22303773
• SMILES: n1(nnnc1C)CC(=O)N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)Cn1nnnc1C)C
• InChI: InChI=1S/C19H27FN6O/c1-14(2)18-12-25(19(27)13-26-15(3)21-22-23-26)10-4-9-24(18)11-16-5-7-17(20)8-6-16/h5-8,14,18H,4,9-13H2,1-3H3
• InChIKey: UDWNKHDGAXGGSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-2-(5-methyl-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-[(5-methyl-1H-tetrazol-1-yl)acetyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.94122255
• LogD (pH = 7.4): 0.8327065
• Log P: 1.6724939
• 摩尔折射率: 114.8344 cm^3
• 极化性: 38.700283 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: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.61
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5