1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine

• ChemBase编号: 568969
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CCN(CC2)CCn2cccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C22H27N5O/c1-18-17-19(2)27(23-18)21-7-5-20(6-8-21)22(28)26-15-13-25(14-16-26)12-11-24-9-3-4-10-24/h3-10,17H,11-16H2,1-2H3
• InChIKey: AQXMAUOPLHTMLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-[2-(pyrrol-1-yl)ethyl]piperazine
• 别名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9333532
• LogD (pH = 7.4): 2.4264133
• Log P: 2.640389
• 摩尔折射率: 112.8273 cm^3
• 极化性: 42.836243 Å^3
• 极化表面积: 46.3 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: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.92
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 5