5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-1H-imidazole

• ChemBase编号: 568478
• 分子式: C23H31N5
• 平均质量: 377.52574
• 单一同位素质量: 377.25794602
• SMILES: c1(c2c(ncn2CCC2N(CCC2)C)c2ccccc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)c1n(CCC2CCCN2C)cnc1c1ccccc1
• InChI: InChI=1S/C23H31N5/c1-4-13-28-18(2)21(16-25-28)23-22(19-9-6-5-7-10-19)24-17-27(23)15-12-20-11-8-14-26(20)3/h5-7,9-10,16-17,20H,4,8,11-15H2,1-3H3
• InChIKey: QKZMMCZDOXYTBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(5-methyl-1-propylpyrazol-4-yl)-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenylimidazole
• 别名: 5-methyl-4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1-propyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.17322469
• LogD (pH = 7.4): 1.1218286
• Log P: 3.7296746
• 摩尔折射率: 127.1088 cm^3
• 极化性: 46.77821 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 3.73
• LOG S: -4.13
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7