2-ethyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 340833
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: n12c(c(cn1)CNC(=O)C1N(Cc3c(C1)cccc3)CC)cccc2
• Canonical SMILES: CCN1Cc2ccccc2CC1C(=O)NCc1cnn2c1cccc2
• InChI: InChI=1S/C20H22N4O/c1-2-23-14-16-8-4-3-7-15(16)11-19(23)20(25)21-12-17-13-22-24-10-6-5-9-18(17)24/h3-10,13,19H,2,11-12,14H2,1H3,(H,21,25)
• InChIKey: VUHZETOKTVJJMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-ethyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-ethyl-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.130989
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9524592
• LogD (pH = 7.4): 2.452692
• Log P: 2.6724224
• Molar Refractivity: 109.7402 cm^3
• Polarizability: 38.44821 Å^3
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.45
• LOG S: -3.73
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 4