2-(methoxymethyl)-1-[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase ID: 766859
• Molecular Formular: C23H26F3N5O2
• Molecular Mass: 461.4800496
• Monoisotopic Mass: 461.20385976
• SMILES: c1([nH]nc2c1CCCC2)C(=O)N1CCC(n2c(nc3c2ccc(C(F)(F)F)c3)COC)CC1
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)c1[nH]nc3c1CCCC3)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C23H26F3N5O2/c1-33-13-20-27-18-12-14(23(24,25)26)6-7-19(18)31(20)15-8-10-30(11-9-15)22(32)21-16-4-2-3-5-17(16)28-29-21/h6-7,12,15H,2-5,8-11,13H2,1H3,(H,28,29)
• InChIKey: JDQKEESESJXMJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-1-[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(methoxymethyl)-1-[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,3-benzodiazole
• Synonyms: 3-({4-[2-(methoxymethyl)-5-(trifluoromethyl)-1H-benzimidazol-1-yl]-1-piperidinyl}carbonyl)-4,5,6,7-tetrahydro-2H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.335516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9387076
• LogD (pH = 7.4): 2.9677677
• Log P: 2.9682019
• Molar Refractivity: 117.7491 cm^3
• Polarizability: 44.273067 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.62
• LOG S: -7.03
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 3