1-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one

• ChemBase ID: 693507
• Molecular Formular: C18H26N6OS
• Molecular Mass: 374.50364
• Monoisotopic Mass: 374.18888048
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCSC)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C18H26N6OS/c1-26-12-7-17(25)22-10-5-14(6-11-22)18-21-20-16(24(18)15-3-4-15)13-23-9-2-8-19-23/h2,8-9,14-15H,3-7,10-13H2,1H3
• InChIKey: KFCBSRWDIRCYEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-{4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• Synonyms: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(methylthio)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7035205
• LogD (pH = 7.4): 0.7037891
• Log P: 0.7037926
• Molar Refractivity: 115.6993 cm^3
• Polarizability: 39.279854 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.57
• LOG S: -2.42
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 7