N-(2-hydroxyethyl)-3-[5-(1H-indol-5-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide

• ChemBase ID: 754287
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n12c(cc(n1)CCC(=O)NCCO)CN(Cc1cc3c([nH]cc3)cc1)CC2
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H25N5O2/c26-10-7-22-20(27)4-2-17-12-18-14-24(8-9-25(18)23-17)13-15-1-3-19-16(11-15)5-6-21-19/h1,3,5-6,11-12,21,26H,2,4,7-10,13-14H2,(H,22,27)
• InChIKey: QYFJHZFKRBVWLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-3-[5-(1H-indol-5-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-3-[5-(1H-indol-5-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• Synonyms: N-(2-hydroxyethyl)-3-[5-(1H-indol-5-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.140385
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.93769765
• LogD (pH = 7.4): 0.44385472
• Log P: 0.59707826
• Molar Refractivity: 115.6077 cm^3
• Polarizability: 41.04203 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.59
• LOG S: -2.69
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 7