3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(6-methoxyquinolin-8-yl)-3-methylurea

• ChemBase ID: 823047
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(n[nH]c2c1CCC2)CN(C(=O)Nc1c2c(cc(c1)OC)cccn2)C
• Canonical SMILES: COc1cc(NC(=O)N(Cc2n[nH]c3c2CCC3)C)c2c(c1)cccn2
• InChI: InChI=1S/C19H21N5O2/c1-24(11-17-14-6-3-7-15(14)22-23-17)19(25)21-16-10-13(26-2)9-12-5-4-8-20-18(12)16/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: FZXRRLRUVCCTHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(6-methoxyquinolin-8-yl)-3-methylurea
• IUPAC Traditional name: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(6-methoxyquinolin-8-yl)-3-methylurea
• Synonyms: N'-(6-methoxyquinolin-8-yl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.551336
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2021236
• LogD (pH = 7.4): 2.2065678
• Log P: 2.2066543
• Molar Refractivity: 100.4661 cm^3
• Polarizability: 38.35338 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.54
• LOG S: -4.79
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 4