N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 663211
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C20H26N4O2/c1-12-6-7-13(2)20-19(12)15(14(3)22-20)10-18(25)23-16(11-26-5)17-8-9-21-24(17)4/h6-9,16,22H,10-11H2,1-5H3,(H,23,25)
• InChIKey: JENASULFUWGNFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.074708
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.437919
• LogD (pH = 7.4): 2.4380174
• Log P: 2.4380195
• 摩尔折射率: 114.5103 cm^3
• 极化性: 40.08705 Å^3
• 极化表面积: 71.94 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: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.39
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 6