N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(2-oxoazepan-1-yl)acetamide

• ChemBase编号: 387995
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)CN1C(=O)CCCCC1)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)CN1CCCCCC1=O)C
• InChI: InChI=1S/C19H23FN4O2/c1-23(18(26)13-24-10-4-2-3-5-17(24)25)12-15-11-21-22-19(15)14-6-8-16(20)9-7-14/h6-9,11H,2-5,10,12-13H2,1H3,(H,21,22)
• InChIKey: RLGIFOVBOUSNEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(2-oxoazepan-1-yl)acetamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N-methyl-2-(2-oxoazepan-1-yl)acetamide
• 别名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(2-oxoazepan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.587791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3900802
• LogD (pH = 7.4): 1.3901536
• Log P: 1.3901825
• 摩尔折射率: 97.5869 cm^3
• 极化性: 37.83616 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.88
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5