2-(1-methyl-1H-pyrazol-3-yl)-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine

• ChemBase编号: 788168
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)C(c2nn(cc2)C)CCCC1
• Canonical SMILES: Cn1ccc(n1)C1CCCCN1C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H23N5O/c1-23-13-9-18(22-23)19-8-2-3-12-25(19)20(26)17-7-4-6-16(14-17)15-24-11-5-10-21-24/h4-7,9-11,13-14,19H,2-3,8,12,15H2,1H3
• InChIKey: ZDUQBMFGSQEYTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrazol-3-yl)-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine
• IUPAC传统名: 2-(1-methylpyrazol-3-yl)-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidine
• 别名: 2-(1-methyl-1H-pyrazol-3-yl)-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7195382
• LogD (pH = 7.4): 2.7196968
• Log P: 2.719699
• 摩尔折射率: 123.3269 cm^3
• 极化性: 37.96008 Å^3
• 极化表面积: 55.95 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: 0.52
• LOG S: -2.19
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4