3-(1H-indazol-4-yl)-1-methyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propyl]urea

• ChemBase ID: 600126
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: C(=O)(Nc1c2c([nH]nc2)ccc1)N(CCCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)Nc1cccc2c1cn[nH]2
• InChI: InChI=1S/C16H20N6O/c1-21(8-4-5-12-9-18-22(2)11-12)16(23)19-14-6-3-7-15-13(14)10-17-20-15/h3,6-7,9-11H,4-5,8H2,1-2H3,(H,17,20)(H,19,23)
• InChIKey: BHVQZFFZPZDVLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indazol-4-yl)-1-methyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propyl]urea
• IUPAC Traditional name: 3-(1H-indazol-4-yl)-1-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]urea
• Synonyms: N'-1H-indazol-4-yl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.850852
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5332665
• LogD (pH = 7.4): 1.5333713
• Log P: 1.5333877
• Molar Refractivity: 102.2782 cm^3
• Polarizability: 34.3393 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.15
• LOG S: -2.46
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5