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

• ChemBase编号: 341608
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1(nccc1CCC(=O)N1CCN(c2ccncc2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1)CCc1ccnn1C
• InChI: InChI=1S/C16H21N5O/c1-19-14(6-9-18-19)2-3-16(22)21-12-10-20(11-13-21)15-4-7-17-8-5-15/h4-9H,2-3,10-13H2,1H3
• InChIKey: IWGLZCUSKJGWMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.57455665
• LogD (pH = 7.4): -0.42613032
• Log P: 0.40849337
• 摩尔折射率: 96.9088 cm^3
• 极化性: 32.1034 Å^3
• 极化表面积: 54.26 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: 0.11
• LOG S: -2.79
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4