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

• ChemBase ID: 422650
• Molecular Formular: C21H21N7O
• Molecular Mass: 387.43774
• Monoisotopic Mass: 387.18075833
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CCC(n2nnc(c2)c2ncccc2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N1CCC(CC1)n1nnc(c1)c1ccccn1
• InChI: InChI=1S/C21H21N7O/c1-14-5-6-17-16(12-14)20(25-23-17)21(29)27-10-7-15(8-11-27)28-13-19(24-26-28)18-4-2-3-9-22-18/h2-6,9,12-13,15H,7-8,10-11H2,1H3,(H,23,25)
• InChIKey: LPTLMRYZUCWUEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-{4-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}-1H-indazole
• IUPAC Traditional name: 5-methyl-3-{4-[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]piperidine-1-carbonyl}-1H-indazole
• Synonyms: 5-methyl-3-({4-[4-(2-pyridinyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}carbonyl)-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.389347
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5516794
• LogD (pH = 7.4): 2.551258
• Log P: 2.551692
• Molar Refractivity: 120.6308 cm^3
• Polarizability: 43.323017 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.55
• LOG S: -3.35
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 3