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

• ChemBase编号: 371187
• 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(Cc2ccncc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H24FN5/c22-20-4-2-18(3-5-20)21-19(14-24-25-21)16-27-11-1-10-26(12-13-27)15-17-6-8-23-9-7-17/h2-9,14H,1,10-13,15-16H2,(H,24,25)
• InChIKey: AGDFOMYXAVEMIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.501382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47123224
• LogD (pH = 7.4): 1.2393916
• Log P: 2.8084843
• 摩尔折射率: 106.6399 cm^3
• 极化性: 41.64858 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -0.92
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5