1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 529034
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: N1(C(CN(C(=O)Cn2nc(cc2)C)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C21H29FN4O/c1-16(2)20-14-25(21(27)15-26-12-9-17(3)23-26)11-4-10-24(20)13-18-5-7-19(22)8-6-18/h5-9,12,16,20H,4,10-11,13-15H2,1-3H3
• InChIKey: HWFNGIMXGOSTKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-2-(3-methylpyrazol-1-yl)ethanone
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-[(3-methyl-1H-pyrazol-1-yl)acetyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1145919
• LogD (pH = 7.4): 1.889395
• Log P: 2.7291934
• 摩尔折射率: 116.412 cm^3
• 极化性: 40.40558 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: 3.46
• LOG S: -4.87
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5