N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,2,6-trimethylquinoline-4-carboxamide

• ChemBase ID: 682638
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: c1(c2c(n[nH]1)CCC2)CN(C(=O)c1c2c(nc(c1)C)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N(Cc1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C20H22N4O/c1-12-7-8-17-15(9-12)16(10-13(2)21-17)20(25)24(3)11-19-14-5-4-6-18(14)22-23-19/h7-10H,4-6,11H2,1-3H3,(H,22,23)
• InChIKey: DTVNFQPQHKJOOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,2,6-trimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,2,6-trimethylquinoline-4-carboxamide
• Synonyms: N,2,6-trimethyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.661697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.898077
• LogD (pH = 7.4): 2.9038699
• Log P: 2.9039443
• Molar Refractivity: 99.1187 cm^3
• Polarizability: 38.032993 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -3.97
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3