1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-[2-(1H-imidazol-4-yl)ethyl]piperidin-4-amine

• ChemBase编号: 610940
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n1(nc(cc1C)C)c1ccc(N2CCC(CC2)NCCc2nc[nH]c2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)N1CCC(CC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C21H28N6/c1-16-13-17(2)27(25-16)21-5-3-20(4-6-21)26-11-8-18(9-12-26)23-10-7-19-14-22-15-24-19/h3-6,13-15,18,23H,7-12H2,1-2H3,(H,22,24)
• InChIKey: JAXJJSDMNLWQAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-[2-(1H-imidazol-4-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-[2-(1H-imidazol-4-yl)ethyl]piperidin-4-amine
• 别名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-[2-(1H-imidazol-4-yl)ethyl]-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 14.453819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8982686
• LogD (pH = 7.4): -0.39546347
• Log P: 2.0662856
• 摩尔折射率: 110.4905 cm^3
• 极化性: 42.09828 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -2.73
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 6