1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 840781
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H25FN4O/c20-18-7-5-16(6-8-18)15-23-9-2-10-24(12-11-23)19(25)4-1-3-17-13-21-22-14-17/h5-8,13-14H,1-4,9-12,15H2,(H,21,22)
• InChIKey: RINPTIMLHXCPAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 1-(4-fluorobenzyl)-4-[4-(1H-pyrazol-4-yl)butanoyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35781428
• LogD (pH = 7.4): 1.9351948
• Log P: 2.2189794
• 摩尔折射率: 97.6151 cm^3
• 极化性: 36.806446 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.64
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6