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

• ChemBase编号: 614632
• 分子式: C21H24FN5
• 平均质量: 365.4471632
• 单一同位素质量: 365.20157401
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H24FN5/c1-16-13-23-8-7-20(16)27-10-2-9-26(11-12-27)15-18-14-24-25-21(18)17-3-5-19(22)6-4-17/h3-8,13-14H,2,9-12,15H2,1H3,(H,24,25)
• InChIKey: CFEKYFIFEOPWCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44242236
• LogD (pH = 7.4): 1.3504217
• Log P: 3.4885526
• 摩尔折射率: 107.567 cm^3
• 极化性: 41.176853 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -3.85
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4