N-(2-methylpropyl)-1-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 520114
• Molecular Formular: C19H25N5O2S
• Molecular Mass: 387.4991
• Monoisotopic Mass: 387.17289607
• SMILES: c1(nnn(c1)C1CN(C(=O)/C=C/c2sccc2)CCC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)/C=C/c1cccs1)C
• InChI: InChI=1S/C19H25N5O2S/c1-14(2)11-20-19(26)17-13-24(22-21-17)15-5-3-9-23(12-15)18(25)8-7-16-6-4-10-27-16/h4,6-8,10,13-15H,3,5,9,11-12H2,1-2H3,(H,20,26)/b8-7+
• InChIKey: OQHZWQXZEVQMFG-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-1-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2-methylpropyl)-1-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-isobutyl-1-{1-[(2E)-3-(2-thienyl)-2-propenoyl]-3-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.719773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7081156
• LogD (pH = 7.4): 2.7080982
• Log P: 2.7081165
• Molar Refractivity: 117.4733 cm^3
• Polarizability: 39.80394 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.13
• LOG S: -5.89
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5