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

• ChemBase ID: 829203
• Molecular Formular: C23H28N6
• Molecular Mass: 388.50862
• Monoisotopic Mass: 388.23754493
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: c1ccc(nc1)CN1CCC(CC1)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C23H28N6/c1-3-12-24-19(6-1)17-28-14-10-18(11-15-28)27-21-7-5-8-22-20(21)16-26-29(22)23-9-2-4-13-25-23/h1-4,6,9,12-13,16,18,21,27H,5,7-8,10-11,14-15,17H2
• InChIKey: APNQLJRWKBRNGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3733306
• LogD (pH = 7.4): 0.16463432
• Log P: 2.3621635
• Molar Refractivity: 115.4222 cm^3
• Polarizability: 44.47192 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.97
• LOG S: -3.51
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5