3-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-2-ol

• ChemBase ID: 608966
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)c2c(nccc2)O)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1cccnc1O)CN1CCCC1
• InChI: InChI=1S/C19H26N6O2/c1-23-16(13-24-9-2-3-10-24)21-22-17(23)14-6-5-11-25(12-14)19(27)15-7-4-8-20-18(15)26/h4,7-8,14H,2-3,5-6,9-13H2,1H3,(H,20,26)
• InChIKey: JUYPFKYKCQSMOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.017919
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.42094678
• LogD (pH = 7.4): 0.95574147
• Log P: 1.1082474
• Molar Refractivity: 104.6286 cm^3
• Polarizability: 38.67619 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.71
• LOG S: -2.6
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4