1-[(2-fluorophenyl)methyl]-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,4-diazepane

• ChemBase编号: 378091
• 分子式: C20H29FN4
• 平均质量: 344.4694632
• 单一同位素质量: 344.23762517
• SMILES: c1(c(n(nc1)CCC)C)CN1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H29FN4/c1-3-9-25-17(2)19(14-22-25)16-24-11-6-10-23(12-13-24)15-18-7-4-5-8-20(18)21/h4-5,7-8,14H,3,6,9-13,15-16H2,1-2H3
• InChIKey: YZDSJNLXHDESHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,4-diazepane
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-4-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1,4-diazepane
• 别名: 1-(2-fluorobenzyl)-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.26735795
• LogD (pH = 7.4): 2.0470326
• Log P: 3.1956487
• 摩尔折射率: 113.6709 cm^3
• 极化性: 38.795105 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -2.98
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6