1-[(1-methylpyrrolidin-3-yl)methyl]-4-phenyl-5-(3-phenyl-1H-pyrazol-4-yl)-1H-imidazole

• ChemBase编号: 495626
• 分子式: C24H25N5
• 平均质量: 383.4888
• 单一同位素质量: 383.21099583
• SMILES: c1(c2n(cnc2c2ccccc2)CC2CN(CC2)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CN1CCC(C1)Cn1cnc(c1c1c[nH]nc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H25N5/c1-28-13-12-18(15-28)16-29-17-25-23(20-10-6-3-7-11-20)24(29)21-14-26-27-22(21)19-8-4-2-5-9-19/h2-11,14,17-18H,12-13,15-16H2,1H3,(H,26,27)
• InChIKey: BFURVQJPCCCKDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methylpyrrolidin-3-yl)methyl]-4-phenyl-5-(3-phenyl-1H-pyrazol-4-yl)-1H-imidazole
• IUPAC传统名: 1-[(1-methylpyrrolidin-3-yl)methyl]-4-phenyl-5-(3-phenyl-1H-pyrazol-4-yl)imidazole
• 别名: 4-{1-[(1-methylpyrrolidin-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-3-phenyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 14.551431
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5907559
• LogD (pH = 7.4): 1.753224
• Log P: 4.1004086
• 摩尔折射率: 117.7083 cm^3
• 极化性: 48.80264 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.23
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5