1-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(propan-2-yl)urea

• ChemBase ID: 559665
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: n1(c2c(cn1)C(NC(=O)NC(C)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: CC(NC(=O)NC1CCCc2c1cnn2c1cccc(c1C)C)C
• InChI: InChI=1S/C19H26N4O/c1-12(2)21-19(24)22-16-8-6-10-18-15(16)11-20-23(18)17-9-5-7-13(3)14(17)4/h5,7,9,11-12,16H,6,8,10H2,1-4H3,(H2,21,22,24)
• InChIKey: BMTORCHEXGLUHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(propan-2-yl)urea
• IUPAC Traditional name: 1-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-isopropylurea
• Synonyms: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N'-isopropylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.944008
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.446842
• LogD (pH = 7.4): 3.446921
• Log P: 3.4469223
• Molar Refractivity: 97.3734 cm^3
• Polarizability: 37.200188 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.47
• LOG S: -4.54
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3