1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 399675
• 分子式: C24H25FN4O2
• 平均质量: 420.4793032
• 单一同位素质量: 420.19615428
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N2CCC(=O)N(Cc3cc(F)ccc3)CC2)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CCC1=O)C(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C24H25FN4O2/c1-17-13-18(2)29(26-17)22-8-4-6-20(15-22)24(31)27-10-9-23(30)28(12-11-27)16-19-5-3-7-21(25)14-19/h3-8,13-15H,9-12,16H2,1-2H3
• InChIKey: NDCBFSHUKQLFIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-(3-fluorobenzyl)-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): 2.73773
• LogD (pH = 7.4): 2.7390273
• Log P: 2.739044
• 摩尔折射率: 118.2923 cm^3
• 极化性: 44.54046 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.81
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4