2-(1-butyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide

• ChemBase编号: 428840
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c12c(c(n(c1CCCC2=O)CCCC)C)CC(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: CCCCn1c(C)c(c2c1CCCC2=O)CC(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C21H29N5O2/c1-3-4-10-25-14(2)15(21-16(25)7-5-8-17(21)27)12-20(28)22-13-19-24-23-18-9-6-11-26(18)19/h3-13H2,1-2H3,(H,22,28)
• InChIKey: GFASUXDMJVNFHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.346222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2188083
• LogD (pH = 7.4): 1.2191771
• Log P: 1.2191823
• 摩尔折射率: 110.4068 cm^3
• 极化性: 40.69188 Å^3
• 极化表面积: 81.81 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.29
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 7