4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(methylsulfanyl)propyl]piperidine

• ChemBase ID: 523656
• Molecular Formular: C18H28N6S
• Molecular Mass: 360.52012
• Monoisotopic Mass: 360.20961593
• SMILES: n1(c(nnc1C1CCN(CC1)CCCSC)Cn1cncc1)C1CC1
• Canonical SMILES: CSCCCN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C18H28N6S/c1-25-12-2-8-22-9-5-15(6-10-22)18-21-20-17(24(18)16-3-4-16)13-23-11-7-19-14-23/h7,11,14-16H,2-6,8-10,12-13H2,1H3
• InChIKey: GUNGGCBVOVHCKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(methylsulfanyl)propyl]piperidine
• IUPAC Traditional name: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[3-(methylsulfanyl)propyl]piperidine
• Synonyms: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(methylthio)propyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.650727
• LogD (pH = 7.4): -0.62231135
• Log P: 1.1043372
• Molar Refractivity: 105.1323 cm^3
• Polarizability: 39.50257 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.05
• LOG S: -1.72
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 8