N-methyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 786486
• Molecular Formular: C16H21N5OS
• Molecular Mass: 331.43584
• Monoisotopic Mass: 331.14668132
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1nc2c(s1)CCCC2)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H21N5OS/c1-17-16(22)15-10-8-21(7-6-11(10)19-20-15)9-14-18-12-4-2-3-5-13(12)23-14/h2-9H2,1H3,(H,17,22)(H,19,20)
• InChIKey: LLAKMRVVEKCFFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-methyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.39602
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6306313
• LogD (pH = 7.4): 1.1791598
• Log P: 1.1978979
• Molar Refractivity: 91.017 cm^3
• Polarizability: 33.784714 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.14
• LOG S: -2.58
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3