2-(3-acetyl-1H-indol-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}butanamide

• ChemBase ID: 465407
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)NCc1n2c(nn1)CCC2)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C20H23N5O2/c1-3-16(20(27)21-11-19-23-22-18-9-6-10-24(18)19)25-12-15(13(2)26)14-7-4-5-8-17(14)25/h4-5,7-8,12,16H,3,6,9-11H2,1-2H3,(H,21,27)
• InChIKey: YNERDPFBQDKYGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-acetyl-1H-indol-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}butanamide
• IUPAC Traditional name: 2-(3-acetylindol-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}butanamide
• Synonyms: 2-(3-acetyl-1H-indol-1-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.904672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1314224
• LogD (pH = 7.4): 1.1317905
• Log P: 1.1317965
• Molar Refractivity: 103.6087 cm^3
• Polarizability: 39.85073 Å^3
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.77
• LOG S: -2.52
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 6