2-[2-methyl-4-oxo-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

• ChemBase编号: 743900
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c12c(c(n(c1CCCC2=O)CCc1ccccc1)C)CC(=O)NCc1ncn[nH]1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)CCc1ccccc1)NCc1ncn[nH]1
• InChI: InChI=1S/C22H25N5O2/c1-15-17(12-21(29)23-13-20-24-14-25-26-20)22-18(8-5-9-19(22)28)27(15)11-10-16-6-3-2-4-7-16/h2-4,6-7,14H,5,8-13H2,1H3,(H,23,29)(H,24,25,26)
• InChIKey: CVPNGWDCTSOMIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-4-oxo-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
• IUPAC传统名: 2-[2-methyl-4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indol-3-yl]-N-(2H-1,2,4-triazol-3-ylmethyl)acetamide
• 别名: 2-[2-methyl-4-oxo-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.291058
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0305054
• LogD (pH = 7.4): 1.9801154
• Log P: 2.0312598
• 摩尔折射率: 113.3586 cm^3
• 极化性: 41.866325 Å^3
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.08
• LOG S: -4.99
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 7