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

• ChemBase编号: 529955
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: N1(C(=O)CCN(Cc2c(nn(c2)CC)C)CC1C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCn1cc(c(n1)C)CN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H31FN4O/c1-5-26-14-19(17(4)24-26)13-25-11-10-22(28)27(21(15-25)16(2)3)12-18-6-8-20(23)9-7-18/h6-9,14,16,21H,5,10-13,15H2,1-4H3
• InChIKey: AJFHRSNNWKBLIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-[(1-ethyl-3-methyl-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): 0.82929873
• LogD (pH = 7.4): 2.5769293
• Log P: 3.1858068
• 摩尔折射率: 121.5182 cm^3
• 极化性: 42.162205 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.22
• LOG S: -4.77
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6