2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}propanamide

• ChemBase ID: 323827
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1n2c(nn1)CCC2)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCc1nnc2n1CCC2
• InChI: InChI=1S/C15H22N6O/c1-10(2)14-16-6-8-20(14)11(3)15(22)17-9-13-19-18-12-5-4-7-21(12)13/h6,8,10-11H,4-5,7,9H2,1-3H3,(H,17,22)
• InChIKey: SMJNZEWOIRTWCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}propanamide
• IUPAC Traditional name: 2-(2-isopropylimidazol-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}propanamide
• Synonyms: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.80575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7500929
• LogD (pH = 7.4): 0.068349496
• Log P: 0.20098136
• Molar Refractivity: 84.1923 cm^3
• Polarizability: 31.359787 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.29
• LOG S: -2.47
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5