N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 774795
• Molecular Formular: C24H32N4O3
• Molecular Mass: 424.53588
• Monoisotopic Mass: 424.2474409
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1cc2c(OCO2)cc1)C(=O)N1CCCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1ccc2c(c1)OCO2)C(=O)N1CCCCC1
• InChI: InChI=1S/C24H32N4O3/c1-2-10-28-20-8-7-18(25-15-17-6-9-21-22(13-17)31-16-30-21)14-19(20)23(26-28)24(29)27-11-4-3-5-12-27/h6,9,13,18,25H,2-5,7-8,10-12,14-16H2,1H3
• InChIKey: XDNJEJNGNXRKEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-3-(1-piperidinylcarbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.20755535
• LogD (pH = 7.4): 1.5342345
• Log P: 3.3176796
• Molar Refractivity: 130.8706 cm^3
• Polarizability: 45.812305 Å^3
• Polar Surface Area: 68.62 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: 2.49
• LOG S: -5.01
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4