N-(pyridin-3-ylmethyl)-4-[1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 507526
• Molecular Formular: C17H14N10
• Molecular Mass: 358.36006
• Monoisotopic Mass: 358.1402905
• SMILES: c1(n2ncc(c3c4c(nc(c3)NCc3cnccc3)[nH]cc4)c2)nnn[nH]1
• Canonical SMILES: c1ccc(cn1)CNc1cc(c2cnn(c2)c2nnn[nH]2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H14N10/c1-2-11(7-18-4-1)8-20-15-6-14(13-3-5-19-16(13)22-15)12-9-21-27(10-12)17-23-25-26-24-17/h1-7,9-10H,8H2,(H2,19,20,22)(H,23,24,25,26)
• InChIKey: PUSIHLCFJAVAQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-4-[1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-4-[1-(1H-1,2,3,4-tetrazol-5-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-(3-pyridinylmethyl)-4-[1-(1H-tetrazol-5-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.9129224
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.95053333
• LogD (pH = 7.4): 0.10341969
• Log P: 0.896634
• Molar Refractivity: 103.135 cm^3
• Polarizability: 38.071655 Å^3
• Polar Surface Area: 125.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.09
• LOG S: -1.44
• Polar Surface Area: 125.88 Å^2
• Rotatable Bonds: 5