2-{1-[cyclopropyl(6-methylpyridin-2-yl)methyl]-1H-imidazol-2-yl}-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 315152
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: c1(c2n(C(c3nc(ccc3)C)C3CC3)ccn2)nc2c(n1C)cccc2
• Canonical SMILES: Cc1cccc(n1)C(n1ccnc1c1nc2c(n1C)cccc2)C1CC1
• InChI: InChI=1S/C21H21N5/c1-14-6-5-8-17(23-14)19(15-10-11-15)26-13-12-22-20(26)21-24-16-7-3-4-9-18(16)25(21)2/h3-9,12-13,15,19H,10-11H2,1-2H3
• InChIKey: WPKIERXZHROFSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[cyclopropyl(6-methylpyridin-2-yl)methyl]-1H-imidazol-2-yl}-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[cyclopropyl(6-methylpyridin-2-yl)methyl]imidazol-2-yl}-1-methyl-1,3-benzodiazole
• 别名: 2-{1-[cyclopropyl(6-methylpyridin-2-yl)methyl]-1H-imidazol-2-yl}-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3867717
• LogD (pH = 7.4): 3.6975174
• Log P: 3.7028775
• 摩尔折射率: 120.996 cm^3
• 极化性: 39.86351 Å^3
• 极化表面积: 48.53 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: 0
• Log P: 3.8
• LOG S: -3.65
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4