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

• ChemBase编号: 485257
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: N1(C(=O)CCN(Cc2c(nn(c2)C)C)CC1C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)Cc1cn(nc1C)C)C
• InChI: InChI=1S/C21H29FN4O/c1-15(2)20-14-25(13-18-12-24(4)23-16(18)3)10-9-21(27)26(20)11-17-5-7-19(22)8-6-17/h5-8,12,15,20H,9-11,13-14H2,1-4H3
• InChIKey: LGBAQTYXXCTWRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-fluorobenzyl)-3-isopropyl-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): 0.4199997
• LogD (pH = 7.4): 2.1764941
• Log P: 2.8289988
• 摩尔折射率: 116.7696 cm^3
• 极化性: 40.322945 Å^3
• 极化表面积: 41.37 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: 2.69
• LOG S: -4.21
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5