3-cyclopropyl-1-(1H-indazol-6-yl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]urea

• ChemBase ID: 636260
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: C(=O)(N(Cc1n(ccn1)C)C1CC1)Nc1cc2[nH]ncc2cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccn1C)Nc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C16H18N6O/c1-21-7-6-17-15(21)10-22(13-4-5-13)16(23)19-12-3-2-11-9-18-20-14(11)8-12/h2-3,6-9,13H,4-5,10H2,1H3,(H,18,20)(H,19,23)
• InChIKey: JSEUPFLRHZUFRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1-(1H-indazol-6-yl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]urea
• IUPAC Traditional name: 3-cyclopropyl-1-(1H-indazol-6-yl)-3-[(1-methylimidazol-2-yl)methyl]urea
• Synonyms: N-cyclopropyl-N'-1H-indazol-6-yl-N-[(1-methyl-1H-imidazol-2-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.818449
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.46822456
• LogD (pH = 7.4): 0.9986005
• Log P: 1.0162348
• Molar Refractivity: 88.4085 cm^3
• Polarizability: 33.614445 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.74
• LOG S: -2.1
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4