3-{[(1H-indazol-4-yl)carbamoyl](methyl)amino}-N-methylbutanamide

• ChemBase ID: 441174
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: C(=O)(Nc1c2c([nH]nc2)ccc1)N(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(C(=O)Nc1cccc2c1cn[nH]2)C)C
• InChI: InChI=1S/C14H19N5O2/c1-9(7-13(20)15-2)19(3)14(21)17-11-5-4-6-12-10(11)8-16-18-12/h4-6,8-9H,7H2,1-3H3,(H,15,20)(H,16,18)(H,17,21)
• InChIKey: QJVNBRBOCBSHBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1H-indazol-4-yl)carbamoyl](methyl)amino}-N-methylbutanamide
• IUPAC Traditional name: 3-{[(1H-indazol-4-yl)carbamoyl](methyl)amino}-N-methylbutanamide
• Synonyms: 3-[[(1H-indazol-4-ylamino)carbonyl](methyl)amino]-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843756
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.19611181
• LogD (pH = 7.4): 0.19611384
• Log P: 0.19612917
• Molar Refractivity: 81.3279 cm^3
• Polarizability: 31.07338 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.03
• LOG S: -2.6
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4