1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-(furan-3-carbonyl)-1,4-diazepane

• ChemBase编号: 723023
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCN(C(=O)c2cocc2)CCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCCN(CC1)C(=O)c1cocc1)C
• InChI: InChI=1S/C16H20N4O3/c1-12-10-14(18(2)17-12)16(22)20-6-3-5-19(7-8-20)15(21)13-4-9-23-11-13/h4,9-11H,3,5-8H2,1-2H3
• InChIKey: LCYZSJNIDAWLFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-(furan-3-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-(2,5-dimethylpyrazole-3-carbonyl)-4-(furan-3-carbonyl)-1,4-diazepane
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-(3-furoyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.12125707
• LogD (pH = 7.4): -0.121138304
• Log P: -0.12113679
• 摩尔折射率: 96.6728 cm^3
• 极化性: 31.356367 Å^3
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.16
• LOG S: -1.83
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 2