1-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-1-methyl-3-[1-(propan-2-yl)-1H-pyrazol-5-yl]urea

• ChemBase ID: 861982
• Molecular Formular: C16H19ClN6O
• Molecular Mass: 346.81466
• Monoisotopic Mass: 346.13088694
• SMILES: c1(NC(=O)N(Cc2nc3c([nH]2)ccc(c3)Cl)C)n(ncc1)C(C)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)Nc1ccnn1C(C)C)C
• InChI: InChI=1S/C16H19ClN6O/c1-10(2)23-15(6-7-18-23)21-16(24)22(3)9-14-19-12-5-4-11(17)8-13(12)20-14/h4-8,10H,9H2,1-3H3,(H,19,20)(H,21,24)
• InChIKey: WOSPMBYNOHJLGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-1-methyl-3-[1-(propan-2-yl)-1H-pyrazol-5-yl]urea
• IUPAC Traditional name: 1-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-3-(2-isopropylpyrazol-3-yl)-1-methylurea
• Synonyms: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-N'-(1-isopropyl-1H-pyrazol-5-yl)-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.360746
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2233756
• LogD (pH = 7.4): 2.3020868
• Log P: 2.3032393
• Molar Refractivity: 104.3701 cm^3
• Polarizability: 36.22512 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: 2.36
• LOG S: -3.74
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4