1-benzyl-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-acetamido-N,2-dimethyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 461286
• 分子式: C26H30N6O2
• 平均质量: 458.5554
• 单一同位素质量: 458.24302423
• SMILES: n1(c2c(C(=O)N(CCn3nc(cc3C)C)C)cc(cc2nc1C)NC(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(CCn1nc(cc1C)C)C)Cc1ccccc1)C
• InChI: InChI=1S/C26H30N6O2/c1-17-13-18(2)32(29-17)12-11-30(5)26(34)23-14-22(28-20(4)33)15-24-25(23)31(19(3)27-24)16-21-9-7-6-8-10-21/h6-10,13-15H,11-12,16H2,1-5H3,(H,28,33)
• InChIKey: JNHUAIFTWXPGLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-acetamido-N,2-dimethyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-benzyl-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6-acetamido-N,2-dimethyl-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-1-benzyl-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N,2-dimethyl-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.592174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2070522
• LogD (pH = 7.4): 2.423279
• Log P: 2.426933
• 摩尔折射率: 145.3869 cm^3
• 极化性: 50.92962 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.19
• LOG S: -7.8
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 7