3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-(1-phenyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 584155
• 分子式: C25H25N5O
• 平均质量: 411.4989
• 单一同位素质量: 411.20591045
• SMILES: c1(C(=O)N2CC(c3c(c4c(C)cccc4)cn[nH]3)CCC2)cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)c1ccccc1)N1CCCC(C1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C25H25N5O/c1-18-8-5-6-12-22(18)23-15-26-28-24(23)19-9-7-13-29(16-19)25(31)20-14-27-30(17-20)21-10-3-2-4-11-21/h2-6,8,10-12,14-15,17,19H,7,9,13,16H2,1H3,(H,26,28)
• InChIKey: KSOAPYBACRNYQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-(1-phenyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 3-[4-(2-methylphenyl)-2H-pyrazol-3-yl]-1-(1-phenylpyrazole-4-carbonyl)piperidine
• 别名: 3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.29815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9766097
• LogD (pH = 7.4): 3.9766798
• Log P: 3.9766808
• 摩尔折射率: 123.7976 cm^3
• 极化性: 47.87504 Å^3
• 极化表面积: 66.81 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: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -7.31
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4