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

• ChemBase编号: 426613
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: N1(C(CN(C(=O)Cn2ncc(c2)C)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)Cn1ncc(c1)C)C
• InChI: InChI=1S/C21H27FN4O2/c1-15(2)19-13-24(21(28)14-25-11-16(3)10-23-25)9-8-20(27)26(19)12-17-4-6-18(22)7-5-17/h4-7,10-11,15,19H,8-9,12-14H2,1-3H3
• InChIKey: ZXCXDJNMHLBREZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.387943
• LogD (pH = 7.4): 2.3880446
• Log P: 2.388046
• 摩尔折射率: 116.3768 cm^3
• 极化性: 40.121197 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 2.7
• LOG S: -4.32
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5