4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]benzamide

• ChemBase编号: 659339
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(CCCc2n(ccn2)C)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N(CCCc1nccn1C)C
• InChI: InChI=1S/C21H27N5O/c1-16-14-17(2)26(23-16)15-18-7-9-19(10-8-18)21(27)25(4)12-5-6-20-22-11-13-24(20)3/h7-11,13-14H,5-6,12,15H2,1-4H3
• InChIKey: CDDGABFBDJKXBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4466926
• LogD (pH = 7.4): 2.1444364
• Log P: 2.1830225
• 摩尔折射率: 119.4325 cm^3
• 极化性: 40.378025 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.8
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7