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

• ChemBase编号: 374557
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Cc1c2c([nH]c1C)c(cc(c2)C)C)CCO
• Canonical SMILES: OCCN(C(=O)Cc1c(C)[nH]c2c1cc(C)cc2C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H30N4O2/c1-13-9-14(2)22-19(10-13)18(15(3)23-22)11-21(28)26(7-8-27)12-20-16(4)24-25(6)17(20)5/h9-10,23,27H,7-8,11-12H2,1-6H3
• InChIKey: HSFMIFCSYGNTNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.551513
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3676608
• LogD (pH = 7.4): 2.3697062
• Log P: 2.3697324
• 摩尔折射率: 124.8493 cm^3
• 极化性: 43.539265 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: 2.77
• LOG S: -4.35
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 6