2-(1-{[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase ID: 425933
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1([nH]nc2c1CCCC2)C(=O)N1CCC(Cn2nnc(c2)CCO)CC1
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C18H26N6O2/c25-10-7-14-12-24(22-19-14)11-13-5-8-23(9-6-13)18(26)17-15-3-1-2-4-16(15)20-21-17/h12-13,25H,1-11H2,(H,20,21)
• InChIKey: QPBRJLLZDXCVEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-{[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• Synonyms: 2-(1-{[1-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.335891
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6900891
• LogD (pH = 7.4): 0.6901454
• Log P: 0.6901958
• Molar Refractivity: 110.1456 cm^3
• Polarizability: 36.511444 Å^3
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.62
• LOG S: -2.59
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 5