{1-methyl-5-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase ID: 668042
• Molecular Formular: C21H21N5O2S
• Molecular Mass: 407.48874
• Monoisotopic Mass: 407.14159594
• SMILES: n12c(C(=O)N3Cc4c(n(nc4CO)C)CC3)csc1nc(c2)c1ccc(cc1)C
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)c1csc2n1cc(n2)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H21N5O2S/c1-13-3-5-14(6-4-13)16-10-26-19(12-29-21(26)22-16)20(28)25-8-7-18-15(9-25)17(11-27)23-24(18)2/h3-6,10,12,27H,7-9,11H2,1-2H3
• InChIKey: YNRYIXLTLDBLHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-methyl-5-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC Traditional name: {1-methyl-5-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• Synonyms: (1-methyl-5-{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7537663
• LogD (pH = 7.4): 1.7553643
• Log P: 1.7553848
• Molar Refractivity: 135.1743 cm^3
• Polarizability: 42.94433 Å^3
• Polar Surface Area: 75.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.974773

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.6
• LOG S: -3.54
• Polar Surface Area: 75.66 Å^2
• Rotatable Bonds: 3