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

• ChemBase编号: 555328
• 分子式: C18H24FN5O
• 平均质量: 345.4144632
• 单一同位素质量: 345.19648863
• SMILES: n1(c(nnc1)CCC(=O)N1CCN(Cc2ccc(F)cc2)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)CCc1nncn1C
• InChI: InChI=1S/C18H24FN5O/c1-22-14-20-21-17(22)7-8-18(25)24-10-2-9-23(11-12-24)13-15-3-5-16(19)6-4-15/h3-6,14H,2,7-13H2,1H3
• InChIKey: KAZJAYYUJJBZGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
• 别名: 1-(4-fluorobenzyl)-4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3806036
• LogD (pH = 7.4): 0.19680683
• Log P: 0.48059157
• 摩尔折射率: 96.8198 cm^3
• 极化性: 35.874714 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.59
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5