N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide

• ChemBase ID: 737795
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)N1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)C(=O)Nc1cc(nn1C)C1CC1
• InChI: InChI=1S/C17H27N5O3/c1-20-16(9-13(19-20)12-3-4-12)18-17(24)22-6-2-5-21(7-8-22)14-10-25-11-15(14)23/h9,12,14-15,23H,2-8,10-11H2,1H3,(H,18,24)/t14-,15-/m0/s1
• InChIKey: MLFKBDONHLARDB-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(5-cyclopropyl-2-methylpyrazol-3-yl)-4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide
• Synonyms: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-4-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.120442
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9912342
• LogD (pH = 7.4): -0.4132065
• Log P: -0.12890877
• Molar Refractivity: 105.1612 cm^3
• Polarizability: 35.804657 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.87
• LOG S: -2.49
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 3