N-cyclopentyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 681950
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2cnccc2)CC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1cccnc1)N1CCC(CC1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C19H24N6O2/c26-18(21-15-5-1-2-6-15)17-13-25(23-22-17)16-7-10-24(11-8-16)19(27)14-4-3-9-20-12-14/h3-4,9,12-13,15-16H,1-2,5-8,10-11H2,(H,21,26)
• InChIKey: KXNVBJNTPXMYQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-cyclopentyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-cyclopentyl-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.836162
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.720355
• LogD (pH = 7.4): 0.72522426
• Log P: 0.7253011
• Molar Refractivity: 111.5706 cm^3
• Polarizability: 37.64137 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.71
• LOG S: -2.59
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4