4-(1-methyl-1H-imidazol-2-yl)-1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 648377
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)C)CC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C19H21N5O/c1-23-12-9-20-18(23)15-7-10-24(11-8-15)19(25)16-13-21-22-17(16)14-5-3-2-4-6-14/h2-6,9,12-13,15H,7-8,10-11H2,1H3,(H,21,22)
• InChIKey: LYBWMGDESSIFJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazol-2-yl)-1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 4-(1-methylimidazol-2-yl)-1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidine
• 别名: 4-(1-methyl-1H-imidazol-2-yl)-1-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 10.812241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4105519
• LogD (pH = 7.4): 2.0736701
• Log P: 2.1064708
• 摩尔折射率: 97.4698 cm^3
• 极化性: 37.573463 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 0.7
• LOG S: -2.24
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3