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

• ChemBase编号: 773086
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCC(n2cncc2)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NCCC(n1cncc1)C
• InChI: InChI=1S/C20H25N5O/c1-15-12-17(3)25(23-15)13-18-4-6-19(7-5-18)20(26)22-9-8-16(2)24-11-10-21-14-24/h4-7,10-12,14,16H,8-9,13H2,1-3H3,(H,22,26)
• InChIKey: UUYCCYLSAROCGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3818394
• LogD (pH = 7.4): 1.8491073
• Log P: 1.9142885
• 摩尔折射率: 114.515 cm^3
• 极化性: 38.617764 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 1.79
• LOG S: -3.29
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7