methyl 1-[(3S,5S)-5-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}carbamoyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 792948
• Molecular Formular: C16H21N7O3
• Molecular Mass: 359.38304
• Monoisotopic Mass: 359.17058757
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)[C@H]1NC[C@@H](n2nnc(c2)C(=O)OC)C1
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN[C@@H](C1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H21N7O3/c1-26-16(25)12-9-23(21-20-12)10-6-11(17-7-10)15(24)19-14-8-18-13-4-2-3-5-22(13)14/h8-11,17H,2-7H2,1H3,(H,19,24)/t10-,11-/m0/s1
• InChIKey: GNOOCOKJIZZJSA-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3S,5S)-5-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}carbamoyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-[(3S,5S)-5-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}carbamoyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• Synonyms: methyl 1-{(3S,5S)-5-[(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-ylamino)carbonyl]pyrrolidin-3-yl}-1H-1,2,3-triazole-4-carboxylate (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.348745
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.7980635
• LogD (pH = 7.4): -1.7500753
• Log P: -0.093269326
• Molar Refractivity: 103.4117 cm^3
• Polarizability: 34.912624 Å^3
• Polar Surface Area: 115.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.67
• LOG S: -2.56
• Polar Surface Area: 115.96 Å^2
• Rotatable Bonds: 5