2-[5-(2H-indazol-2-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase ID: 547807
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c1(nc(nn1CCO)CC1CCN(CC1)C)Cn1nc2c(c1)cccc2
• Canonical SMILES: OCCn1nc(nc1Cn1cc2c(n1)cccc2)CC1CCN(CC1)C
• InChI: InChI=1S/C19H26N6O/c1-23-8-6-15(7-9-23)12-18-20-19(25(22-18)10-11-26)14-24-13-16-4-2-3-5-17(16)21-24/h2-5,13,15,26H,6-12,14H2,1H3
• InChIKey: JZXDBHXUCWTRAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2H-indazol-2-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(indazol-2-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]ethanol
• Synonyms: 2-{5-(2H-indazol-2-ylmethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.386414
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4850863
• LogD (pH = 7.4): 0.20073272
• Log P: 1.7318417
• Molar Refractivity: 124.2748 cm^3
• Polarizability: 39.756577 Å^3
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.62
• LOG S: -2.16
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 6