[1-ethyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol

• ChemBase ID: 605022
• Molecular Formular: C17H24N4OS
• Molecular Mass: 332.46366
• Monoisotopic Mass: 332.16708241
• SMILES: c12c(n(nc1CO)CC)CCN(C2)Cc1nc2c(s1)CCCC2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1nc2c(s1)CCCC2)CC
• InChI: InChI=1S/C17H24N4OS/c1-2-21-15-7-8-20(9-12(15)14(11-22)19-21)10-17-18-13-5-3-4-6-16(13)23-17/h22H,2-11H2,1H3
• InChIKey: HGOPHKDCVQPIQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-ethyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• IUPAC Traditional name: [1-ethyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• Synonyms: [1-ethyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.012163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9828802
• LogD (pH = 7.4): 1.6396009
• Log P: 1.6596628
• Molar Refractivity: 103.9884 cm^3
• Polarizability: 35.13405 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -2.67
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 4