N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 619471
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCCCc1c([nH]nc1C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H28N4O/c1-12-8-9-13(2)21-20(12)18(14(3)23-21)11-19(26)22-10-6-7-17-15(4)24-25-16(17)5/h8-9,23H,6-7,10-11H2,1-5H3,(H,22,26)(H,24,25)
• InChIKey: PTLQDRIEEGBVAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.1227045
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.4422672
• LogD (pH = 7.4): 3.4456685
• Log P: 3.445712
• 摩尔折射率: 107.8003 cm^3
• 极化性: 41.178135 Å^3
• 极化表面积: 73.57 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: 3
• Log P: 3.49
• LOG S: -4.75
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 6