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

• ChemBase编号: 641338
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1cn(nc1)CC)Cc1ccc(F)cc1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H29FN4O/c1-4-25-13-18(11-23-25)12-24-10-9-21(27)26(20(15-24)16(2)3)14-17-5-7-19(22)8-6-17/h5-8,11,13,16,20H,4,9-10,12,14-15H2,1-3H3
• InChIKey: MGPFTPCAOAZHQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[(1-ethylpyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-[(1-ethyl-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): 0.88555396
• LogD (pH = 7.4): 2.5871491
• Log P: 3.0544364
• 摩尔折射率: 116.9267 cm^3
• 极化性: 40.40217 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: 2.76
• LOG S: -4.27
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6