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

• ChemBase编号: 837534
• 分子式: C18H24FN5O
• 平均质量: 345.4144632
• 单一同位素质量: 345.19648863
• SMILES: n1cnn(c1)CCCC(=O)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C18H24FN5O/c19-17-6-4-16(5-7-17)13-22-8-2-9-23(12-11-22)18(25)3-1-10-24-15-20-14-21-24/h4-7,14-15H,1-3,8-13H2
• InChIKey: ALFPRKHQFIRCKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-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]-1,4-diazepan-1-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 1-(4-fluorobenzyl)-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): -0.72835904
• LogD (pH = 7.4): 0.8491217
• Log P: 1.1329074
• 摩尔折射率: 107.0346 cm^3
• 极化性: 35.944824 Å^3
• 极化表面积: 54.26 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: 0.99
• LOG S: -2.56
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6