N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 340505
• Molecular Formular: C18H29N5O3
• Molecular Mass: 363.45456
• Monoisotopic Mass: 363.22703981
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)NC(C(O)(CC=C)CC=C)C
• Canonical SMILES: C=CCC(C(NC(=O)c1nnn(c1)CCN1CCOCC1)C)(CC=C)O
• InChI: InChI=1S/C18H29N5O3/c1-4-6-18(25,7-5-2)15(3)19-17(24)16-14-23(21-20-16)9-8-22-10-12-26-13-11-22/h4-5,14-15,25H,1-2,6-13H2,3H3,(H,19,24)
• InChIKey: IBCMHAYDHKRVCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-1-[2-(morpholin-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2-allyl-2-hydroxy-1-methyl-4-penten-1-yl)-1-[2-(4-morpholinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805446
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.08652572
• LogD (pH = 7.4): 0.9896466
• Log P: 1.0303717
• Molar Refractivity: 112.1214 cm^3
• Polarizability: 38.302517 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.44
• LOG S: -2.29
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 10