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

• ChemBase编号: 861801
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)Cc1c(C)[nH]c2c1c(C)ccc2C)C
• InChI: InChI=1S/C21H29N5O/c1-12(2)9-17(21-22-11-23-26(21)6)25-18(27)10-16-15(5)24-20-14(4)8-7-13(3)19(16)20/h7-8,11-12,17,24H,9-10H2,1-6H3,(H,25,27)
• InChIKey: DBMKJIWSZPOTNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 120.5877 cm^3
• 极化性: 42.203014 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.236984
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.714707
• LogD (pH = 7.4): 3.714747
• Log P: 3.7147481

Provided by Chembridge

• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.45