N-(3,3-diphenylpropyl)-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 352594
• Molecular Formular: C28H34N4O
• Molecular Mass: 442.59576
• Monoisotopic Mass: 442.27326173
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCC(c1ccccc1)c1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCC(c1ccccc1)c1ccccc1)CC2)C)N1CCCC1
• InChI: InChI=1S/C28H34N4O/c1-31-26-15-14-23(20-25(26)27(30-31)28(33)32-18-8-9-19-32)29-17-16-24(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-7,10-13,23-24,29H,8-9,14-20H2,1H3
• InChIKey: LKFLGKNOHYLIMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,3-diphenylpropyl)-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-(3,3-diphenylpropyl)-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-(3,3-diphenylpropyl)-1-methyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3077565
• LogD (pH = 7.4): 2.040636
• Log P: 4.5246
• Molar Refractivity: 145.2297 cm^3
• Polarizability: 51.03471 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -6.88
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7