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

• ChemBase编号: 713076
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c1(nn(cc1)CC)C(=O)N1CC(N(C(=O)CC1)Cc1ccc(F)cc1)C(C)C
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H27FN4O2/c1-4-25-12-9-18(23-25)21(28)24-11-10-20(27)26(19(14-24)15(2)3)13-16-5-7-17(22)8-6-16/h5-9,12,15,19H,4,10-11,13-14H2,1-3H3
• InChIKey: TUGQVUZYEMKVTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazole-3-carbonyl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(1-ethylpyrazole-3-carbonyl)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-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): 2.7968812
• LogD (pH = 7.4): 2.7968824
• Log P: 2.7968824
• 摩尔折射率: 116.8838 cm^3
• 极化性: 39.917667 Å^3
• 极化表面积: 58.44 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: 1.14
• LOG S: -2.99
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5