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

• ChemBase编号: 783224
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: n1(c(c2nn(cc2)CC)c(nc1)c1ccccc1)C(c1n(ccn1)C)C1CC1
• Canonical SMILES: CCn1ccc(n1)c1c(ncn1C(c1nccn1C)C1CC1)c1ccccc1
• InChI: InChI=1S/C22H24N6/c1-3-27-13-11-18(25-27)21-19(16-7-5-4-6-8-16)24-15-28(21)20(17-9-10-17)22-23-12-14-26(22)2/h4-8,11-15,17,20H,3,9-10H2,1-2H3
• InChIKey: HKWHUPCAKOPXOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.914387
• LogD (pH = 7.4): 3.6939905
• Log P: 3.7446516
• 摩尔折射率: 120.4458 cm^3
• 极化性: 44.239853 Å^3
• 极化表面积: 53.46 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: 3.86
• LOG S: -5.21
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 6