N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 676389
• Molecular Formular: C19H18N6O
• Molecular Mass: 346.38582
• Monoisotopic Mass: 346.15420923
• SMILES: n1(c2c(cn1)C(NCc1cc3c(non3)cc1)CCC2)c1ncccc1
• Canonical SMILES: c1ccc(nc1)n1ncc2c1CCCC2NCc1ccc2c(c1)non2
• InChI: InChI=1S/C19H18N6O/c1-2-9-20-19(6-1)25-18-5-3-4-15(14(18)12-22-25)21-11-13-7-8-16-17(10-13)24-26-23-16/h1-2,6-10,12,15,21H,3-5,11H2
• InChIKey: DNVJWRVOZSYQRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.013511828
• LogD (pH = 7.4): 1.6450986
• Log P: 2.8215806
• Molar Refractivity: 98.727 cm^3
• Polarizability: 37.993565 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.4
• LOG S: -3.42
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 4