1-(2,3-dimethylphenyl)-N-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 771212
• Molecular Formular: C23H31N5
• Molecular Mass: 377.52574
• Monoisotopic Mass: 377.25794602
• SMILES: n1(c2c(cn1)C(NCc1c(nn(c1)CCC)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: CCCn1nc(c(c1)CNC1CCCc2c1cnn2c1cccc(c1C)C)C
• InChI: InChI=1S/C23H31N5/c1-5-12-27-15-19(18(4)26-27)13-24-21-9-7-11-23-20(21)14-25-28(23)22-10-6-8-16(2)17(22)3/h6,8,10,14-15,21,24H,5,7,9,11-13H2,1-4H3
• InChIKey: PAYLPTMHEDGZMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethylphenyl)-N-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: 1-(2,3-dimethylphenyl)-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: 1-(2,3-dimethylphenyl)-N-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 3.81
• LOG S: -5.79

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9199665
• LogD (pH = 7.4): 3.6423242
• Log P: 4.5601764
• Molar Refractivity: 127.3435 cm^3
• Polarizability: 44.489285 Å^3
• Polar Surface Area: 47.67 Å^2