1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 512681
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(n(cnc1c1ccccc1)Cc1n[nH]c(c1)C1CC1)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1n(cnc1c1ccccc1)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C20H20N6/c1-25-10-9-21-20(25)19-18(15-5-3-2-4-6-15)22-13-26(19)12-16-11-17(24-23-16)14-7-8-14/h2-6,9-11,13-14H,7-8,12H2,1H3,(H,23,24)
• InChIKey: PHCRLDKRUCJSIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-(1-methylimidazol-2-yl)-4-phenylimidazole
• 别名: 3'-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-methyl-5'-phenyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 14.91661
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5834413
• LogD (pH = 7.4): 2.8890064
• Log P: 2.8949647
• 摩尔折射率: 111.6252 cm^3
• 极化性: 39.840786 Å^3
• 极化表面积: 64.32 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: 2.28
• LOG S: -3.66
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5