N-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 643337
• Molecular Formular: C24H27N5O2
• Molecular Mass: 417.50348
• Monoisotopic Mass: 417.21647513
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC1CCN(c2cc3c(OCO3)cc2)CC1
• Canonical SMILES: c1ccc(nc1)n1ncc2c1CCCC2NC1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H27N5O2/c1-2-11-25-24(6-1)29-21-5-3-4-20(19(21)15-26-29)27-17-9-12-28(13-10-17)18-7-8-22-23(14-18)31-16-30-22/h1-2,6-8,11,14-15,17,20,27H,3-5,9-10,12-13,16H2
• InChIKey: FCDRJYKZEROPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: N-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: N-[1-(1,3-benzodioxol-5-yl)-4-piperidinyl]-1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.13503793
• LogD (pH = 7.4): 1.3410989
• Log P: 3.2882447
• Molar Refractivity: 119.7541 cm^3
• Polarizability: 45.59536 Å^3
• Polar Surface Area: 64.44 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: 3.38
• LOG S: -4.74
• Polar Surface Area: 64.44 Å^2
• Rotatable Bonds: 4