(1-{2-[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidin-3-yl)methanol

• ChemBase编号: 520614
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c2c(ncn2CCN2CC(CO)CCC2)c2ccccc2)[nH]nc(c1)C
• Canonical SMILES: OCC1CCCN(C1)CCn1cnc(c1c1[nH]nc(c1)C)c1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-16-12-19(24-23-16)21-20(18-7-3-2-4-8-18)22-15-26(21)11-10-25-9-5-6-17(13-25)14-27/h2-4,7-8,12,15,17,27H,5-6,9-11,13-14H2,1H3,(H,23,24)
• InChIKey: RBWHOHDTWHBGAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{2-[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{2-[5-(5-methyl-2H-pyrazol-3-yl)-4-phenylimidazol-1-yl]ethyl}piperidin-3-yl)methanol
• 别名: (1-{2-[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.772142
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5038396
• LogD (pH = 7.4): 0.033079244
• Log P: 1.8731709
• 摩尔折射率: 108.3064 cm^3
• 极化性: 43.72825 Å^3
• 极化表面积: 69.97 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: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -2.6
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 6