6-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 846308
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1n[nH]c2c1CCCCC2)C)C(=O)N
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCCC2)Cc1ccc(c(=O)[nH]1)C(=O)N
• InChI: InChI=1S/C17H23N5O2/c1-22(9-11-7-8-13(16(18)23)17(24)19-11)10-15-12-5-3-2-4-6-14(12)20-21-15/h7-8H,2-6,9-10H2,1H3,(H2,18,23)(H,19,24)(H,20,21)
• InChIKey: UPBIXSCKYHZHNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 6-{[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(methyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.168015
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.25269395
• LogD (pH = 7.4): 0.41089195
• Log P: 0.4321172
• Molar Refractivity: 94.9239 cm^3
• Polarizability: 34.778217 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.21
• LOG S: -3.09
• Polar Surface Area: 107.87 Å^2
• Rotatable Bonds: 5