5-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 727993
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1c(cc2c(c1)OCCO2)OC)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1cc2OCCOc2cc1OC
• InChI: InChI=1S/C18H22N4O4/c1-19-18(23)17-12-10-22(4-3-13(12)20-21-17)9-11-7-15-16(8-14(11)24-2)26-6-5-25-15/h7-8H,3-6,9-10H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: LADGZDJTFZUYCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.396125
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.3496666
• LogD (pH = 7.4): 0.3363561
• Log P: 0.36279038
• Molar Refractivity: 96.9057 cm^3
• Polarizability: 36.367462 Å^3
• Polar Surface Area: 88.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.78
• LOG S: -2.46
• Polar Surface Area: 88.71 Å^2
• Rotatable Bonds: 4