methyl 1-{[(1-methyl-1H-indazol-3-yl)carbamoyl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase ID: 503151
• Molecular Formular: C15H15N5O3
• Molecular Mass: 313.3113
• Monoisotopic Mass: 313.11748937
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1nc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccn(n1)CC(=O)Nc1nn(c2c1cccc2)C
• InChI: InChI=1S/C15H15N5O3/c1-19-12-6-4-3-5-10(12)14(18-19)16-13(21)9-20-8-7-11(17-20)15(22)23-2/h3-8H,9H2,1-2H3,(H,16,18,21)
• InChIKey: PPUWGINVJIHJJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.12893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.543911
• LogD (pH = 7.4): 1.5438368
• Log P: 1.5439138
• Molar Refractivity: 106.5212 cm^3
• Polarizability: 32.142017 Å^3
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.49
• LOG S: -2.76
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 5