3-cyclopropyl-1-(1H-indazol-5-yl)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase ID: 660322
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)Nc1cc2c([nH]nc2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)C)Nc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C16H18N6O/c1-21-9-11(7-18-21)10-22(14-3-4-14)16(23)19-13-2-5-15-12(6-13)8-17-20-15/h2,5-9,14H,3-4,10H2,1H3,(H,17,20)(H,19,23)
• InChIKey: CGBPDEGXWAJHRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1-(1H-indazol-5-yl)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC Traditional name: 3-cyclopropyl-1-(1H-indazol-5-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea
• Synonyms: N-cyclopropyl-N'-1H-indazol-5-yl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.108516
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2656205
• LogD (pH = 7.4): 1.2657129
• Log P: 1.2657224
• Molar Refractivity: 100.1334 cm^3
• Polarizability: 33.606606 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: 0.65
• LOG S: -2.02
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4