1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]urea

• ChemBase ID: 512017
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: n1nc(cn1C(C)C)NC(=O)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: O=C(N[C@H]1[C@@H](O)Cc2c1cccc2)Nc1nnn(c1)C(C)C
• InChI: InChI=1S/C15H19N5O2/c1-9(2)20-8-13(18-19-20)16-15(22)17-14-11-6-4-3-5-10(11)7-12(14)21/h3-6,8-9,12,14,21H,7H2,1-2H3,(H2,16,17,22)/t12-,14+/m0/s1
• InChIKey: PULXIJQJKVLVCB-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]urea
• IUPAC Traditional name: 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-isopropyl-1,2,3-triazol-4-yl)urea
• Synonyms: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-(1-isopropyl-1H-1,2,3-triazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.901034
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7097034
• LogD (pH = 7.4): 1.709575
• Log P: 1.7097052
• Molar Refractivity: 94.7906 cm^3
• Polarizability: 30.920527 Å^3
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.42
• LOG S: -1.76
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 3