4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(thiophene-3-carbonyl)piperidine

• ChemBase ID: 522867
• Molecular Formular: C18H21N7OS
• Molecular Mass: 383.47064
• Monoisotopic Mass: 383.15282933
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2cscc2)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: O=C(c1cscc1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C18H21N7OS/c26-18(14-5-8-27-10-14)23-6-3-13(4-7-23)17-22-21-16(25(17)15-1-2-15)9-24-12-19-11-20-24/h5,8,10-13,15H,1-4,6-7,9H2
• InChIKey: HZNAMTPGMMTBSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(thiophene-3-carbonyl)piperidine
• IUPAC Traditional name: 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(thiophene-3-carbonyl)piperidine
• Synonyms: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-thienylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.59338903
• LogD (pH = 7.4): 0.59374154
• Log P: 0.593746
• Molar Refractivity: 115.5685 cm^3
• Polarizability: 37.91645 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.49
• LOG S: -2.89
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 5