ethyl 1-{[(4-chloro-1-methyl-1H-indazol-3-yl)carbamoyl]methyl}-1H-imidazole-2-carboxylate

• ChemBase ID: 357848
• Molecular Formular: C16H16ClN5O3
• Molecular Mass: 361.78294
• Monoisotopic Mass: 361.09416708
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)NC(=O)Cn1c(ncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nccn1CC(=O)Nc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C16H16ClN5O3/c1-3-25-16(24)15-18-7-8-22(15)9-12(23)19-14-13-10(17)5-4-6-11(13)21(2)20-14/h4-8H,3,9H2,1-2H3,(H,19,20,23)
• InChIKey: UXFRZIATNBWZED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{[(4-chloro-1-methyl-1H-indazol-3-yl)carbamoyl]methyl}-1H-imidazole-2-carboxylate
• IUPAC Traditional name: ethyl 1-{[(4-chloro-1-methylindazol-3-yl)carbamoyl]methyl}imidazole-2-carboxylate
• Synonyms: ethyl 1-{2-[(4-chloro-1-methyl-1H-indazol-3-yl)amino]-2-oxoethyl}-1H-imidazole-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.081966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1721797
• LogD (pH = 7.4): 2.1737006
• Log P: 2.173807
• Molar Refractivity: 104.8719 cm^3
• Polarizability: 35.905018 Å^3
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.65
• LOG S: -3.25
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 6