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

• ChemBase ID: 554548
• Molecular Formular: C25H31N5
• Molecular Mass: 401.54714
• Monoisotopic Mass: 401.25794602
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC1CCN(CC1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCN1CCC(CC1)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C25H31N5/c1-2-7-20(8-3-1)12-16-29-17-13-21(14-18-29)28-23-9-6-10-24-22(23)19-27-30(24)25-11-4-5-15-26-25/h1-5,7-8,11,15,19,21,23,28H,6,9-10,12-14,16-18H2
• InChIKey: HHRMVQSDNGHAJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.250967
• LogD (pH = 7.4): 1.1933153
• Log P: 3.7870252
• Molar Refractivity: 122.8563 cm^3
• Polarizability: 47.15986 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.61
• LOG S: -4.52
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6