1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-4-(1-propyl-1H-pyrazole-5-carbonyl)-1,4-diazepane

• ChemBase编号: 377488
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: c1(C(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H31FN4O/c1-4-12-27-20(10-11-24-27)22(28)26-14-5-13-25(21(16-26)17(2)3)15-18-6-8-19(23)9-7-18/h6-11,17,21H,4-5,12-16H2,1-3H3
• InChIKey: QHTMOXLTPDOBLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-4-(1-propyl-1H-pyrazole-5-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-2-isopropyl-4-(2-propylpyrazole-3-carbonyl)-1,4-diazepane
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0999087
• LogD (pH = 7.4): 2.865154
• Log P: 3.5767543
• 摩尔折射率: 122.1422 cm^3
• 极化性: 42.03749 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: 2.44
• LOG S: -4.1
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6