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

• ChemBase编号: 422914
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCn2ccc3c2cccc3)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C22H22N4O/c1-16-15-17(2)26(24-16)20-9-7-19(8-10-20)22(27)23-12-14-25-13-11-18-5-3-4-6-21(18)25/h3-11,13,15H,12,14H2,1-2H3,(H,23,27)
• InChIKey: ZUVUBZSHVGKOPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.390835
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5871563
• LogD (pH = 7.4): 3.5884545
• Log P: 3.5884712
• 摩尔折射率: 108.2082 cm^3
• 极化性: 42.29277 Å^3
• 极化表面积: 51.85 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: 2
• 质子供体: 1
• Log P: 4.15
• LOG S: -5.36
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5