N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetamide

• ChemBase编号: 705133
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(c(c(cn1)C)NC(=O)Cc1cc2nc([nH]c2cc1)C)C(C1CC1)C
• Canonical SMILES: O=C(Nc1c(C)cnn1C(C1CC1)C)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C19H23N5O/c1-11-10-20-24(12(2)15-5-6-15)19(11)23-18(25)9-14-4-7-16-17(8-14)22-13(3)21-16/h4,7-8,10,12,15H,5-6,9H2,1-3H3,(H,21,22)(H,23,25)
• InChIKey: UNAUKAPAQSCDKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(2-methyl-1H-benzimidazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.656706
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9257901
• LogD (pH = 7.4): 2.652063
• Log P: 2.6823437
• 摩尔折射率: 108.5528 cm^3
• 极化性: 37.849796 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.21
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5