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

• ChemBase编号: 793697
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)c1cc(nn1C)C)C
• InChI: InChI=1S/C21H29FN4O/c1-15(2)20-14-26(21(27)19-12-16(3)23-24(19)4)11-5-10-25(20)13-17-6-8-18(22)9-7-17/h6-9,12,15,20H,5,10-11,13-14H2,1-4H3
• InChIKey: LGUCHJKNBDBWBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 4-(2,5-dimethylpyrazole-3-carbonyl)-1-[(4-fluorophenyl)methyl]-2-isopropyl-1,4-diazepane
• 别名: 4-[(1,3-dimethyl-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: 0
• LogD (pH = 5.5): 0.35198238
• LogD (pH = 7.4): 2.1172957
• Log P: 2.8287942
• 摩尔折射率: 117.4611 cm^3
• 极化性: 40.119434 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.49
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4