5-benzamido-1-cyclopentyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 438790
• 分子式: C26H28N6O2S
• 平均质量: 488.60452
• 单一同位素质量: 488.19944517
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1)NCCSc1nccn1C
• InChI: InChI=1S/C26H28N6O2S/c1-31-13-11-28-26(31)35-14-12-27-25(34)21-15-19(30-24(33)18-7-3-2-4-8-18)16-22-23(21)32(17-29-22)20-9-5-6-10-20/h2-4,7-8,11,13,15-17,20H,5-6,9-10,12,14H2,1H3,(H,27,34)(H,30,33)
• InChIKey: HOGWPOIPSJQEGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzamido-1-cyclopentyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-benzamido-3-cyclopentyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1,3-benzodiazole-4-carboxamide
• 别名: 5-(benzoylamino)-1-cyclopentyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.615289
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.719695
• LogD (pH = 7.4): 3.9599805
• Log P: 3.9637918
• 摩尔折射率: 140.1629 cm^3
• 极化性: 53.40648 Å^3
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.36
• LOG S: -8.07
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 8