2-({3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzoic acid

• ChemBase ID: 856001
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2c(C(=O)O)cccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1ccccc1C(=O)O)Cn1cncc1
• InChI: InChI=1S/C20H24N6O2/c1-24-18(13-26-10-8-21-14-26)22-23-19(24)16-6-4-9-25(12-16)11-15-5-2-3-7-17(15)20(27)28/h2-3,5,7-8,10,14,16H,4,6,9,11-13H2,1H3,(H,27,28)
• InChIKey: MIWCVDGOZZFZOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2833903
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0645905
• LogD (pH = 7.4): -1.518848
• Log P: -1.4901052
• Molar Refractivity: 107.7986 cm^3
• Polarizability: 39.896095 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.16
• LOG S: -2.96
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 6