1-(4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 817556
• 分子式: C25H29FN4O2
• 平均质量: 436.5217632
• 单一同位素质量: 436.22745441
• SMILES: n1(nc(c(c1)CN1CCN(C(=O)C)CCC1)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN1CCCN(CC1)C(=O)C)c1ccccc1C
• InChI: InChI=1S/C25H29FN4O2/c1-18-7-4-5-8-23(18)30-17-21(16-28-11-6-12-29(14-13-28)19(2)31)25(27-30)20-9-10-24(32-3)22(26)15-20/h4-5,7-10,15,17H,6,11-14,16H2,1-3H3
• InChIKey: XINZYBCXGCOLLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3704134
• LogD (pH = 7.4): 3.10548
• Log P: 3.6659625
• 摩尔折射率: 124.6341 cm^3
• 极化性: 49.022663 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.96
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4