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

• ChemBase ID: 360561
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: n1(c2c(cn1)C(NCc1cc3c(OCCO3)cc1)CCC2)c1ncccc1
• Canonical SMILES: c1ccc(nc1)n1ncc2c1CCCC2NCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H22N4O2/c1-2-9-22-21(6-1)25-18-5-3-4-17(16(18)14-24-25)23-13-15-7-8-19-20(12-15)27-11-10-26-19/h1-2,6-9,12,14,17,23H,3-5,10-11,13H2
• InChIKey: PPMYTPDSHCAKDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-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): 0.16868591
• LogD (pH = 7.4): 1.8368318
• Log P: 2.9846904
• Molar Refractivity: 103.6076 cm^3
• Polarizability: 39.65807 Å^3
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.7
• LOG S: -4.05
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 4