4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine

• ChemBase ID: 362415
• Molecular Formular: C19H25N7S
• Molecular Mass: 383.5137
• Monoisotopic Mass: 383.18921484
• SMILES: c1(n(c(nn1)C1CCN(Cc2nc(sc2)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Cc1scc(n1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C19H25N7S/c1-14-21-16(13-27-14)11-24-9-5-15(6-10-24)19-23-22-18(26(19)17-3-4-17)12-25-8-2-7-20-25/h2,7-8,13,15,17H,3-6,9-12H2,1H3
• InChIKey: IPCLWYKDRHOGGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine
• IUPAC Traditional name: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine
• Synonyms: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.7987398
• Log P: 1.0065575
• Molar Refractivity: 118.0864 cm^3
• Polarizability: 40.061012 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6842448

供应商提供(Chembridge)

• Log P: 0.62
• LOG S: -1.52
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0