(2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-thiazol-4-yl)methanol

• ChemBase ID: 316004
• Molecular Formular: C17H26N6OS
• Molecular Mass: 362.49294
• Monoisotopic Mass: 362.18888048
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(c2nc(cs2)CO)CCC1)C
• Canonical SMILES: OCc1csc(n1)N1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C17H26N6OS/c1-21-15(10-22-6-2-3-7-22)19-20-16(21)13-5-4-8-23(9-13)17-18-14(11-24)12-25-17/h12-13,24H,2-11H2,1H3
• InChIKey: JMYMSOUDBOYTMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-thiazol-4-yl)methanol
• IUPAC Traditional name: (2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-thiazol-4-yl)methanol
• Synonyms: (2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-thiazol-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990123
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.730186
• LogD (pH = 7.4): 0.6837618
• Log P: 0.852244
• Molar Refractivity: 101.0233 cm^3
• Polarizability: 37.430073 Å^3
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.23
• LOG S: -1.95
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 5