1-(2-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-2-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 557378
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(nnn(c1)CCC1N(C/C=C/c2occc2)CCCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCC1CCCCN1C/C=C/c1ccco1)C
• InChI: InChI=1S/C20H29N5O2/c1-16(2)21-20(26)19-15-25(23-22-19)13-10-17-7-3-4-11-24(17)12-5-8-18-9-6-14-27-18/h5-6,8-9,14-17H,3-4,7,10-13H2,1-2H3,(H,21,26)/b8-5+
• InChIKey: QFLFPNSZMQXSQY-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-2-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-2-yl}ethyl)-N-isopropyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-{1-[(2E)-3-(2-furyl)-2-propen-1-yl]-2-piperidinyl}ethyl)-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.85034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.058546126
• LogD (pH = 7.4): 1.7143406
• Log P: 2.6371527
• Molar Refractivity: 118.1077 cm^3
• Polarizability: 40.06291 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.73
• LOG S: -4.0
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7