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

• ChemBase编号: 681930
• 分子式: C26H27FN6
• 平均质量: 442.5311832
• 单一同位素质量: 442.22812311
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CCN(c2ncccn2)CCC1
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CN1CCCN(CC1)c1ncccn1)c1cccc(c1)C
• InChI: InChI=1S/C26H27FN6/c1-20-6-2-9-24(16-20)33-19-22(25(30-33)21-7-3-8-23(27)17-21)18-31-12-5-13-32(15-14-31)26-28-10-4-11-29-26/h2-4,6-11,16-17,19H,5,12-15,18H2,1H3
• InChIKey: YSJDUXOVQNYLGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(2-pyrimidinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.434466
• LogD (pH = 7.4): 4.1974344
• Log P: 5.2431355
• 摩尔折射率: 131.0085 cm^3
• 极化性: 50.579723 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.7
• LOG S: -6.99
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5