1-[2-(furan-2-yl)azepan-1-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one

• ChemBase编号: 544709
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(C(=O)CCc2n(ncc2)C)C(c2occc2)CCCCC1
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)CCc1ccnn1C
• InChI: InChI=1S/C17H23N3O2/c1-19-14(10-11-18-19)8-9-17(21)20-12-4-2-3-6-15(20)16-7-5-13-22-16/h5,7,10-11,13,15H,2-4,6,8-9,12H2,1H3
• InChIKey: BGQDQBISCRUNAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(furan-2-yl)azepan-1-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one
• IUPAC传统名: 1-[2-(furan-2-yl)azepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
• 别名: 2-(2-furyl)-1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]azepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.027228
• LogD (pH = 7.4): 2.0273461
• Log P: 2.0273476
• 摩尔折射率: 95.9338 cm^3
• 极化性: 32.411766 Å^3
• 极化表面积: 51.27 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: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.28
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4