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

• ChemBase ID: 845419
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc2c(OCO2)cc1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccc2c(c1)OCO2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H28N4O3/c1-2-26-18-7-6-16(23-13-15-5-8-19-20(11-15)29-14-28-19)12-17(18)21(24-26)22(27)25-9-3-4-10-25/h5,8,11,16,23H,2-4,6-7,9-10,12-14H2,1H3
• InChIKey: DNYKJMPAEQOHKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.75957
• LogD (pH = 7.4): 0.56701905
• Log P: 2.3505886
• Molar Refractivity: 121.7456 cm^3
• Polarizability: 42.136127 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.4
• LOG S: -4.27
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4