1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 423949
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)c1ccco1)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C18H24N4O3/c1-13-14(2)19-22(15(13)3)12-17(23)20-7-5-8-21(10-9-20)18(24)16-6-4-11-25-16/h4,6,11H,5,7-10,12H2,1-3H3
• InChIKey: FAQFPTOSHYXNMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(trimethylpyrazol-1-yl)ethanone
• 别名: 1-(2-furoyl)-4-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4099983
• LogD (pH = 7.4): 0.41221794
• Log P: 0.41224632
• 摩尔折射率: 105.6921 cm^3
• 极化性: 35.14733 Å^3
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.04
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 3