1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 675999
• 分子式: C21H30FN5O
• 平均质量: 387.4942032
• 单一同位素质量: 387.24343883
• SMILES: N1(C(CN(C(=O)CCCn2ncnc2)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)CCCn1cncn1)C
• InChI: InChI=1S/C21H30FN5O/c1-17(2)20-14-26(21(28)5-3-12-27-16-23-15-24-27)11-4-10-25(20)13-18-6-8-19(22)9-7-18/h6-9,15-17,20H,3-5,10-14H2,1-2H3
• InChIKey: SCVJMPMKKZYIFM-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}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24116665
• LogD (pH = 7.4): 1.5326219
• Log P: 2.4369776
• 摩尔折射率: 120.449 cm^3
• 极化性: 41.454456 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -4.04
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7