4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepan-5-one

• ChemBase编号: 514478
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: N1(C(=O)CCN(CC1C(C)C)CCc1c[nH]nc1)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)CCc1c[nH]nc1)C
• InChI: InChI=1S/C20H27FN4O/c1-15(2)19-14-24(9-7-17-11-22-23-12-17)10-8-20(26)25(19)13-16-3-5-18(21)6-4-16/h3-6,11-12,15,19H,7-10,13-14H2,1-2H3,(H,22,23)
• InChIKey: BTHFAYSJZFBZLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 15.517552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07687347
• LogD (pH = 7.4): 1.8426585
• Log P: 2.8626137
• 摩尔折射率: 101.7171 cm^3
• 极化性: 38.569263 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: 2.79
• LOG S: -4.2
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6