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

• ChemBase ID: 479882
• Molecular Formular: C27H35N5O
• Molecular Mass: 445.5997
• Monoisotopic Mass: 445.28416077
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC1CCN(Cc2ncccc2)CC1)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C27H35N5O/c1-27(2)16-25(30-20-11-14-31(15-12-20)19-21-6-4-5-13-28-21)24-18-29-32(26(24)17-27)22-7-9-23(33-3)10-8-22/h4-10,13,18,20,25,30H,11-12,14-17,19H2,1-3H3
• InChIKey: GMPMOEJJBUOFJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-6,6-dimethyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: 1-(4-methoxyphenyl)-6,6-dimethyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-5,7-dihydro-4H-indazol-4-amine
• Synonyms: 1-(4-methoxyphenyl)-6,6-dimethyl-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): -0.33938023
• LogD (pH = 7.4): 1.1309537
• Log P: 3.4147735
• Molar Refractivity: 132.7525 cm^3
• Polarizability: 52.25817 Å^3
• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.94
• LOG S: -4.6
• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 5