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

• ChemBase编号: 358050
• 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)N(Cc1cn(nc1)C)CCO
• Canonical SMILES: OCCN(C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C)Cc1cnn(c1)C
• InChI: InChI=1S/C20H26N4O2/c1-13-5-6-14(2)20-19(13)17(15(3)22-20)9-18(26)24(7-8-25)12-16-10-21-23(4)11-16/h5-6,10-11,22,25H,7-9,12H2,1-4H3
• InChIKey: ORGRZFTXPZKXNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.55626
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0387206
• LogD (pH = 7.4): 2.0387998
• Log P: 2.038801
• 摩尔折射率: 115.1081 cm^3
• 极化性: 40.013466 Å^3
• 极化表面积: 74.15 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: 1.85
• LOG S: -3.36
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 6