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

• ChemBase ID: 399154
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1ccccc1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H30N4O/c1-2-12-26-20-11-10-18(23-16-17-8-4-3-5-9-17)15-19(20)21(24-26)22(27)25-13-6-7-14-25/h3-5,8-9,18,23H,2,6-7,10-16H2,1H3
• InChIKey: JQTHWJNFDJAMJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-benzyl-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-benzyl-1-propyl-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): 0.08539164
• LogD (pH = 7.4): 1.222464
• Log P: 3.2498775
• Molar Refractivity: 120.5027 cm^3
• Polarizability: 41.500854 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -5.21
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4