3-[(3R)-pyrrolidin-3-yl]-1-[3-(4H-1,2,4-triazol-4-yl)phenyl]urea

• ChemBase ID: 600735
• Molecular Formular: C13H16N6O
• Molecular Mass: 272.30574
• Monoisotopic Mass: 272.13855916
• SMILES: n1(c2cc(NC(=O)N[C@@H]3CCNC3)ccc2)cnnc1
• Canonical SMILES: O=C(Nc1cccc(c1)n1cnnc1)N[C@H]1CNCC1
• InChI: InChI=1S/C13H16N6O/c20-13(18-11-4-5-14-7-11)17-10-2-1-3-12(6-10)19-8-15-16-9-19/h1-3,6,8-9,11,14H,4-5,7H2,(H2,17,18,20)/t11-/m1/s1
• InChIKey: ZVIFGXIVSZOBRO-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R)-pyrrolidin-3-yl]-1-[3-(4H-1,2,4-triazol-4-yl)phenyl]urea
• IUPAC Traditional name: 3-[(3R)-pyrrolidin-3-yl]-1-[3-(1,2,4-triazol-4-yl)phenyl]urea
• Synonyms: N-[(3R)-pyrrolidin-3-yl]-N'-[3-(4H-1,2,4-triazol-4-yl)phenyl]urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.03
• LOG S: -2.52
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 3
• LogD (pH = 5.5): -3.7453496
• LogD (pH = 7.4): -3.3229346
• Log P: -0.512402
• Molar Refractivity: 87.95 cm^3
• Polarizability: 28.875404 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.348901
• H Acceptors: 4