1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-1,4-diazepane

• ChemBase编号: 699780
• 分子式: C17H23FN4
• 平均质量: 302.3897232
• 单一同位素质量: 302.19067498
• SMILES: n1(nc(cc1C)C)c1c(CN2CCCNCC2)cc(cc1)F
• Canonical SMILES: Fc1ccc(c(c1)CN1CCNCCC1)n1nc(cc1C)C
• InChI: InChI=1S/C17H23FN4/c1-13-10-14(2)22(20-13)17-5-4-16(18)11-15(17)12-21-8-3-6-19-7-9-21/h4-5,10-11,19H,3,6-9,12H2,1-2H3
• InChIKey: BZPHCJKXEMDNHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-1,4-diazepane
• IUPAC传统名: 1-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}-1,4-diazepane
• 别名: 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1073222
• LogD (pH = 7.4): -0.56412804
• Log P: 1.9981259
• 摩尔折射率: 88.5408 cm^3
• 极化性: 33.948887 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.58
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3