{[5-(furan-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase ID: 351198
• Molecular Formular: C21H26N6O2
• Molecular Mass: 394.47014
• Monoisotopic Mass: 394.2117241
• SMILES: c12n(nc(c1)CN(Cc1n[nH]c3c1CCCC3)C)CCN(C(=O)c1occc1)C2
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)Cc1nn2c(c1)CN(CC2)C(=O)c1ccco1
• InChI: InChI=1S/C21H26N6O2/c1-25(14-19-17-5-2-3-6-18(17)22-23-19)12-15-11-16-13-26(8-9-27(16)24-15)21(28)20-7-4-10-29-20/h4,7,10-11H,2-3,5-6,8-9,12-14H2,1H3,(H,22,23)
• InChIKey: JTENNQSGAWWOJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(furan-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC Traditional name: {[5-(furan-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• Synonyms: 1-[5-(2-furoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.42279
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2489628
• LogD (pH = 7.4): 1.5753887
• Log P: 1.5816398
• Molar Refractivity: 122.0572 cm^3
• Polarizability: 41.18273 Å^3
• Polar Surface Area: 83.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.36
• LOG S: -3.24
• Polar Surface Area: 83.19 Å^2
• Rotatable Bonds: 5