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

• ChemBase编号: 355485
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c12c(n(c(c1CC(=O)NCc1n3c(nn1)CCC3)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C22H31N5O2/c1-5-8-26-14(2)15(21-16(26)11-22(3,4)12-17(21)28)10-20(29)23-13-19-25-24-18-7-6-9-27(18)19/h5-13H2,1-4H3,(H,23,29)
• InChIKey: XRKVEDUSWZSBNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.389907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3613058
• LogD (pH = 7.4): 1.3616747
• Log P: 1.3616798
• 摩尔折射率: 114.8295 cm^3
• 极化性: 42.528843 Å^3
• 极化表面积: 81.81 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.82
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6