1-(piperidin-3-ylmethyl)-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 691757
• Molecular Formular: C17H21N9O
• Molecular Mass: 367.40834
• Monoisotopic Mass: 367.18690634
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1c(n2ncnc2)nccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1cccnc1n1cncn1
• InChI: InChI=1S/C17H21N9O/c27-17(15-10-25(24-23-15)9-13-3-1-5-18-7-13)21-8-14-4-2-6-20-16(14)26-12-19-11-22-26/h2,4,6,10-13,18H,1,3,5,7-9H2,(H,21,27)
• InChIKey: YXENELCOLNXMPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-3-ylmethyl)-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(piperidin-3-ylmethyl)-N-{[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(piperidin-3-ylmethyl)-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.637763
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.10421
• LogD (pH = 7.4): -2.632138
• Log P: -0.038388018
• Molar Refractivity: 112.1021 cm^3
• Polarizability: 36.99226 Å^3
• Polar Surface Area: 115.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.92
• LOG S: -2.41
• Polar Surface Area: 115.44 Å^2
• Rotatable Bonds: 6