2-{4-[3-(2-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase ID: 622646
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nnn(c2)CCN)C1)c1c(OC)cccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1OC
• InChI: InChI=1S/C18H21N7O2/c1-27-16-5-3-2-4-12(16)17-13-10-24(8-6-14(13)20-22-17)18(26)15-11-25(9-7-19)23-21-15/h2-5,11H,6-10,19H2,1H3,(H,20,22)
• InChIKey: IOEFITGYCCVYGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(2-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[3-(2-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• Synonyms: 2-(4-{[3-(2-methoxyphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.779612
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4577022
• LogD (pH = 7.4): -1.6299125
• Log P: 0.54233867
• Molar Refractivity: 112.5929 cm^3
• Polarizability: 38.90189 Å^3
• Polar Surface Area: 114.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.21
• LOG S: -3.01
• Polar Surface Area: 114.95 Å^2
• Rotatable Bonds: 5