1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[2-(1H-pyrazol-1-yl)benzoyl]piperazine

• ChemBase编号: 824380
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(C(=O)N2CCN(Cc3n(ccn3)C)CC2)c(n2nccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H22N6O/c1-22-10-8-20-18(22)15-23-11-13-24(14-12-23)19(26)16-5-2-3-6-17(16)25-9-4-7-21-25/h2-10H,11-15H2,1H3
• InChIKey: UTUAWCFRJGHSOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[2-(1H-pyrazol-1-yl)benzoyl]piperazine
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-4-[2-(pyrazol-1-yl)benzoyl]piperazine
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[2-(1H-pyrazol-1-yl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49822006
• LogD (pH = 7.4): 1.0857323
• Log P: 1.1070219
• 摩尔折射率: 101.1327 cm^3
• 极化性: 38.414337 Å^3
• 极化表面积: 59.19 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: 6
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.48
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4