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

• ChemBase ID: 542013
• Molecular Formular: C17H23N7O
• Molecular Mass: 341.41082
• Monoisotopic Mass: 341.19640839
• SMILES: c1(nnn(c1)C1CCN(c2ncccn2)CC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)c1ncccn1)NC1CCCC1
• InChI: InChI=1S/C17H23N7O/c25-16(20-13-4-1-2-5-13)15-12-24(22-21-15)14-6-10-23(11-7-14)17-18-8-3-9-19-17/h3,8-9,12-14H,1-2,4-7,10-11H2,(H,20,25)
• InChIKey: KIEVWVHDWXMWAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-1-[1-(pyrimidin-2-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-cyclopentyl-1-[1-(pyrimidin-2-yl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-cyclopentyl-1-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.836162
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5060544
• LogD (pH = 7.4): 1.5082581
• Log P: 1.5083005
• Molar Refractivity: 105.8946 cm^3
• Polarizability: 34.97198 Å^3
• Polar Surface Area: 88.83 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: 1.09
• LOG S: -2.62
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 4