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

• ChemBase编号: 529886
• 分子式: C24H29FN4O
• 平均质量: 408.5116632
• 单一同位素质量: 408.23253979
• SMILES: n1(nc(c(c1)CN1CCN(CCC1)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN1CCCN(CC1)C)c1ccccc1C
• InChI: InChI=1S/C24H29FN4O/c1-18-7-4-5-8-22(18)29-17-20(16-28-12-6-11-27(2)13-14-28)24(26-29)19-9-10-23(30-3)21(25)15-19/h4-5,7-10,15,17H,6,11-14,16H2,1-3H3
• InChIKey: CPISKYAJLKVQRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-1,4-diazepane
• IUPAC传统名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}-4-methyl-1,4-diazepane
• 别名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-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): 0.99307793
• LogD (pH = 7.4): 2.55496
• Log P: 4.4390683
• 摩尔折射率: 120.3629 cm^3
• 极化性: 47.526104 Å^3
• 极化表面积: 33.53 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: 3.72
• LOG S: -4.35
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5