N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 625131
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: O=C(N(CCc1c[nH]nc1)C)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C19H24N4O/c1-12-5-6-13(2)19-18(12)16(14(3)22-19)9-17(24)23(4)8-7-15-10-20-21-11-15/h5-6,10-11,22H,7-9H2,1-4H3,(H,20,21)
• InChIKey: QZBLQDMGVGXMRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.294664
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.893747
• LogD (pH = 7.4): 2.893886
• Log P: 2.893888
• 摩尔折射率: 98.3548 cm^3
• 极化性: 37.650654 Å^3
• 极化表面积: 64.78 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: 2
• Log P: 2.56
• LOG S: -3.75
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 5