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

• ChemBase编号: 420720
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c1(nn(cc1)CC)C(=O)N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H29FN4O/c1-4-26-13-10-19(23-26)21(27)25-12-5-11-24(20(15-25)16(2)3)14-17-6-8-18(22)9-7-17/h6-10,13,16,20H,4-5,11-12,14-15H2,1-3H3
• InChIKey: RBNNZOBJAKFOBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-pyrazole-3-carbonyl)-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 4-(1-ethylpyrazole-3-carbonyl)-1-[(4-fluorophenyl)methyl]-2-isopropyl-1,4-diazepane
• 别名: 4-[(1-ethyl-1H-pyrazol-3-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): 1.1153827
• LogD (pH = 7.4): 2.871112
• Log P: 3.5200813
• 摩尔折射率: 117.3687 cm^3
• 极化性: 40.2009 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: 1.91
• LOG S: -3.55
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5