3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(1H-indazol-7-yl)-3-methylurea

• ChemBase ID: 698335
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: C(=O)(Nc1c2[nH]ncc2ccc1)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C1CC1)C)Nc1cccc2c1[nH]nc2
• InChI: InChI=1S/C16H18N6O/c1-22(9-12-7-14(20-19-12)10-5-6-10)16(23)18-13-4-2-3-11-8-17-21-15(11)13/h2-4,7-8,10H,5-6,9H2,1H3,(H,17,21)(H,18,23)(H,19,20)
• InChIKey: PWTUDGLPUNCBOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(1H-indazol-7-yl)-3-methylurea
• IUPAC Traditional name: 3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-(1H-indazol-7-yl)-3-methylurea
• Synonyms: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N'-1H-indazol-7-yl-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.484964
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3811332
• LogD (pH = 7.4): 1.3809345
• Log P: 1.3812842
• Molar Refractivity: 89.5271 cm^3
• Polarizability: 33.61195 Å^3
• Polar Surface Area: 89.7 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: 1.48
• LOG S: -2.73
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 4