N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-[2-(4-methylbenzoyl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 400860
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)Cn1c(C(=O)c2ccc(cc2)C)ncc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C1CC1)Cn1ccnc1C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C20H21N5O2/c1-13-3-5-15(6-4-13)19(27)20-21-9-10-25(20)12-18(26)22-17-11-16(14-7-8-14)23-24(17)2/h3-6,9-11,14H,7-8,12H2,1-2H3,(H,22,26)
• InChIKey: SXMJGAQHAQBHDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-[2-(4-methylbenzoyl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: N-(5-cyclopropyl-2-methylpyrazol-3-yl)-2-[2-(4-methylbenzoyl)imidazol-1-yl]acetamide
• 别名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-[2-(4-methylbenzoyl)-1H-imidazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.091769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.756224
• LogD (pH = 7.4): 2.7692046
• Log P: 2.769374
• 摩尔折射率: 113.5127 cm^3
• 极化性: 38.33359 Å^3
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.8
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6