1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 464737
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c2[nH]nc(c2)C)n(cnc1c1ccccc1)CC1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)Cn1cnc(c1c1[nH]nc(c1)C)c1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-16-12-19(24-23-16)21-20(18-6-4-3-5-7-18)22-15-26(21)14-17-8-9-25(13-17)10-11-27-2/h3-7,12,15,17H,8-11,13-14H2,1-2H3,(H,23,24)
• InChIKey: LAKXRHIJRSPPAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-5-(5-methyl-2H-pyrazol-3-yl)-4-phenylimidazole
• 别名: 5-(1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-phenyl-1H-imidazol-5-yl)-3-methyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 13.785496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.434655
• LogD (pH = 7.4): -0.20159295
• Log P: 2.0717287
• 摩尔折射率: 108.4566 cm^3
• 极化性: 43.803886 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.27
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7