N-(2-methylpropyl)-1-{1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 479585
• Molecular Formular: C18H27N5OS
• Molecular Mass: 361.50488
• Monoisotopic Mass: 361.19363151
• SMILES: c1(nnn(c1)C1CN(Cc2c(ccs2)C)CCC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCCN(C1)Cc1sccc1C)C
• InChI: InChI=1S/C18H27N5OS/c1-13(2)9-19-18(24)16-11-23(21-20-16)15-5-4-7-22(10-15)12-17-14(3)6-8-25-17/h6,8,11,13,15H,4-5,7,9-10,12H2,1-3H3,(H,19,24)
• InChIKey: QPSAYINMRVADFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7202015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35171464
• LogD (pH = 7.4): 2.0641055
• Log P: 3.359685
• Molar Refractivity: 112.4397 cm^3
• Polarizability: 38.256565 Å^3
• Polar Surface Area: 63.05 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: 3.85
• LOG S: -4.46
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5