1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 659369
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)CCn2nccc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)CCn1cccn1
• InChI: InChI=1S/C21H25N5O/c1-16-5-7-17(8-6-16)19-14-22-24-21(19)18-4-2-11-25(15-18)20(27)9-13-26-12-3-10-23-26/h3,5-8,10,12,14,18H,2,4,9,11,13,15H2,1H3,(H,22,24)
• InChIKey: KQOROBNCAPNNCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-3-(pyrazol-1-yl)propan-1-one
• 别名: 3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.406337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3759344
• LogD (pH = 7.4): 2.376133
• Log P: 2.3761356
• 摩尔折射率: 117.8671 cm^3
• 极化性: 41.46974 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 3.06
• LOG S: -4.46
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5