4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 368672
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: c1(C(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)cc(n[nH]1)C1CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C22H29FN4O/c1-15(2)21-14-27(22(28)20-12-19(24-25-20)17-6-7-17)11-3-10-26(21)13-16-4-8-18(23)9-5-16/h4-5,8-9,12,15,17,21H,3,6-7,10-11,13-14H2,1-2H3,(H,24,25)
• InChIKey: GWVZFJCYSULCFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0056597
• LogD (pH = 7.4): 2.769071
• Log P: 3.3624842
• 摩尔折射率: 109.6443 cm^3
• 极化性: 41.31293 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
• Acid pKa: 9.695368

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.21
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5