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

• ChemBase编号: 753490
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)C(c2nn(cc2)C)CCCC1
• Canonical SMILES: Cn1ccc(n1)C1CCCCN1C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H21N5O/c1-22-13-9-17(21-22)18-8-2-3-11-23(18)19(25)15-6-4-7-16(14-15)24-12-5-10-20-24/h4-7,9-10,12-14,18H,2-3,8,11H2,1H3
• InChIKey: HWSSLDWELNCVHF-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-yl)benzoyl]piperidine
• IUPAC传统名: 2-(1-methylpyrazol-3-yl)-1-[3-(pyrazol-1-yl)benzoyl]piperidine
• 别名: 2-(1-methyl-1H-pyrazol-3-yl)-1-[3-(1H-pyrazol-1-yl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6530898
• LogD (pH = 7.4): 2.653183
• Log P: 2.6531842
• 摩尔折射率: 108.1726 cm^3
• 极化性: 36.875248 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.37
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3