1-(4-fluorophenyl)-4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1,4-diazepane

• ChemBase编号: 660619
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(C(=O)N2CCN(c3ccc(cc3)F)CCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H25FN4O/c1-3-9-24-15(2)18(14-21-24)19(25)23-11-4-10-22(12-13-23)17-7-5-16(20)6-8-17/h5-8,14H,3-4,9-13H2,1-2H3
• InChIKey: SFVJFEHURUBHQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-(4-fluorophenyl)-4-(5-methyl-1-propylpyrazole-4-carbonyl)-1,4-diazepane
• 别名: 1-(4-fluorophenyl)-4-[(5-methyl-1-propyl-1H-pyrazol-4-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): 2.6951573
• LogD (pH = 7.4): 2.7185845
• Log P: 2.7188914
• 摩尔折射率: 109.8859 cm^3
• 极化性: 36.06954 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: 2
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.48
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4