1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 569376
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)CCn2nccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)CCn1nccc1C
• InChI: InChI=1S/C16H24N6O/c1-14-3-5-18-22(14)7-4-16(23)21-11-9-20(10-12-21)13-15-17-6-8-19(15)2/h3,5-6,8H,4,7,9-13H2,1-2H3
• InChIKey: HYEAFASCIGFXMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9064826
• LogD (pH = 7.4): -0.31547043
• Log P: -0.29396206
• 摩尔折射率: 100.3519 cm^3
• 极化性: 33.816498 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.47
• LOG S: -1.91
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 5