1-(2-methyl-1,3-thiazole-4-carbonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 320656
• Molecular Formular: C18H26N6OS
• Molecular Mass: 374.50364
• Monoisotopic Mass: 374.18888048
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nc(sc2)C)CC1)CN1CCCC1)C
• Canonical SMILES: O=C(c1csc(n1)C)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C18H26N6OS/c1-13-19-15(12-26-13)18(25)24-9-5-14(6-10-24)17-21-20-16(22(17)2)11-23-7-3-4-8-23/h12,14H,3-11H2,1-2H3
• InChIKey: KPCIGOFHNJKLPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1335385
• LogD (pH = 7.4): 0.24495913
• Log P: 0.39682806
• Molar Refractivity: 103.9222 cm^3
• Polarizability: 38.52838 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.08
• LOG S: -3.17
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4