1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one

• ChemBase编号: 514600
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: C(=O)(N1CCN(C(=O)CCc2n(ncc2)C)CC1)c1occc1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccco1)CCc1ccnn1C
• InChI: InChI=1S/C16H20N4O3/c1-18-13(6-7-17-18)4-5-15(21)19-8-10-20(11-9-19)16(22)14-3-2-12-23-14/h2-3,6-7,12H,4-5,8-11H2,1H3
• InChIKey: REGAVDSBKKKGLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one
• IUPAC传统名: 1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
• 别名: 1-(2-furoyl)-4-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.12375829
• LogD (pH = 7.4): -0.12364049
• Log P: -0.123638995
• 摩尔折射率: 95.8998 cm^3
• 极化性: 31.634861 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: -0.13
• LOG S: -2.71
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 4