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

• ChemBase ID: 829162
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C18H22N4O2/c1-22-9-8-15-14(11-22)17(21-20-15)18(23)19-10-13-7-6-12-4-2-3-5-16(12)24-13/h2-5,13H,6-11H2,1H3,(H,19,23)(H,20,21)/t13-/m1/s1
• InChIKey: LBJYQZOVQYNHFO-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.0211315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.049284715
• LogD (pH = 7.4): 1.4001673
• Log P: 1.5074682
• Molar Refractivity: 93.3217 cm^3
• Polarizability: 34.897827 Å^3
• Polar Surface Area: 70.25 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: 0.7
• LOG S: -2.18
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 3