1-(furan-2-carbonyl)-4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1,4-diazepane

• ChemBase编号: 783968
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(C(=O)N2CCN(C(=O)c3occc3)CCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C18H24N4O3/c1-3-7-22-14(2)15(13-19-22)17(23)20-8-5-9-21(11-10-20)18(24)16-6-4-12-25-16/h4,6,12-13H,3,5,7-11H2,1-2H3
• InChIKey: YOPWYZDHEYQMJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-(furan-2-carbonyl)-4-(5-methyl-1-propylpyrazole-4-carbonyl)-1,4-diazepane
• 别名: 1-(2-furoyl)-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): 0.8263408
• LogD (pH = 7.4): 0.8263841
• Log P: 0.8263847
• 摩尔折射率: 106.5036 cm^3
• 极化性: 35.019447 Å^3
• 极化表面积: 71.58 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: 4
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.3
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 4