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

• ChemBase编号: 544777
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCn2cccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NCCn1cccc1
• InChI: InChI=1S/C19H22N4O/c1-15-13-16(2)23(21-15)14-17-5-7-18(8-6-17)19(24)20-9-12-22-10-3-4-11-22/h3-8,10-11,13H,9,12,14H2,1-2H3,(H,20,24)
• InChIKey: WAPMTDMDFYRVEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.039566
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6333396
• LogD (pH = 7.4): 2.6360729
• Log P: 2.636108
• 摩尔折射率: 107.0348 cm^3
• 极化性: 35.828243 Å^3
• 极化表面积: 51.85 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: 2
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.68
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 6