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

• ChemBase编号: 594476
• 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([nH]nc2C)C)CC1C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)CCN(CC1C(C)C)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H29FN4O/c1-14(2)20-13-25(12-19-15(3)23-24-16(19)4)10-9-21(27)26(20)11-17-5-7-18(22)8-6-17/h5-8,14,20H,9-13H2,1-4H3,(H,23,24)
• InChIKey: KAVQDPLSBOQMTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3240123
• LogD (pH = 7.4): 2.0974774
• Log P: 2.904884
• 摩尔折射率: 106.7033 cm^3
• 极化性: 40.324875 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 3.3
• LOG S: -4.73
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5