2-methyl-4-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 680594
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(c2nc([nH]c2ccc1)C)C(=O)N1CCC(c2c(cn[nH]2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1cccc2c1nc([nH]2)C)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C23H23N5O/c1-15-25-20-9-5-8-18(22(20)26-15)23(29)28-12-10-17(11-13-28)21-19(14-24-27-21)16-6-3-2-4-7-16/h2-9,14,17H,10-13H2,1H3,(H,24,27)(H,25,26)
• InChIKey: DOZWZOUPFRDTRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-4-[4-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• 别名: 2-methyl-4-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.50941
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5502565
• LogD (pH = 7.4): 2.7420235
• Log P: 2.745207
• 摩尔折射率: 113.8447 cm^3
• 极化性: 45.1211 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -4.05
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3