3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-methyl-1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea

• ChemBase ID: 836966
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: c1(n[nH]c2c1CCC2)CN(C(=O)Nc1cc(c2nnc([nH]2)C)ccc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCC2)C)Nc1cccc(c1)c1nnc([nH]1)C
• InChI: InChI=1S/C18H21N7O/c1-11-19-17(24-21-11)12-5-3-6-13(9-12)20-18(26)25(2)10-16-14-7-4-8-15(14)22-23-16/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,20,26)(H,22,23)(H,19,21,24)
• InChIKey: MSZCYGUIIDVAIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-methyl-1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea
• IUPAC Traditional name: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-methyl-1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea
• Synonyms: N-methyl-N'-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.521703
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2740763
• LogD (pH = 7.4): 1.2752761
• Log P: 1.2755843
• Molar Refractivity: 112.7949 cm^3
• Polarizability: 37.196823 Å^3
• Polar Surface Area: 102.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.7
• LOG S: -2.36
• Polar Surface Area: 102.59 Å^2
• Rotatable Bonds: 4