1-(5-acetyl-2-methoxyphenyl)-3-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

• ChemBase ID: 349304
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)Nc1cc(C(=O)C)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N(Cc1n[nH]c2c1CCCC2)C)C(=O)C
• InChI: InChI=1S/C19H24N4O3/c1-12(24)13-8-9-18(26-3)16(10-13)20-19(25)23(2)11-17-14-6-4-5-7-15(14)21-22-17/h8-10H,4-7,11H2,1-3H3,(H,20,25)(H,21,22)
• InChIKey: UBKWKOFTGOTORH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-acetyl-2-methoxyphenyl)-3-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
• IUPAC Traditional name: 1-(5-acetyl-2-methoxyphenyl)-3-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
• Synonyms: N'-(5-acetyl-2-methoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.716165
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0511038
• LogD (pH = 7.4): 2.0511947
• Log P: 2.051216
• Molar Refractivity: 101.5486 cm^3
• Polarizability: 37.339695 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.54
• LOG S: -3.97
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5