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

• ChemBase编号: 430750
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H31FN4O/c1-5-19-13-20(25(4)24-19)22(28)27-12-6-11-26(21(15-27)16(2)3)14-17-7-9-18(23)10-8-17/h7-10,13,16,21H,5-6,11-12,14-15H2,1-4H3
• InChIKey: AADCPEXTKFLTEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 4-(5-ethyl-2-methylpyrazole-3-carbonyl)-1-[(4-fluorophenyl)methyl]-2-isopropyl-1,4-diazepane
• 别名: 4-[(3-ethyl-1-methyl-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): 1.0537186
• LogD (pH = 7.4): 2.8188834
• Log P: 3.52933
• 摩尔折射率: 122.088 cm^3
• 极化性: 41.957947 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: 2.37
• LOG S: -4.04
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5