N-(3-phenylpropyl)-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 326143
• Molecular Formular: C21H24N4
• Molecular Mass: 332.44206
• Monoisotopic Mass: 332.20009679
• SMILES: n1(c2c(cn1)C(NCCCc1ccccc1)CCC2)c1ncccc1
• Canonical SMILES: c1ccc(cc1)CCCNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C21H24N4/c1-2-8-17(9-3-1)10-7-15-22-19-11-6-12-20-18(19)16-24-25(20)21-13-4-5-14-23-21/h1-5,8-9,13-14,16,19,22H,6-7,10-12,15H2
• InChIKey: QVRXOFLEYGYXTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-phenylpropyl)-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: N-(3-phenylpropyl)-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: N-(3-phenylpropyl)-1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0249336
• LogD (pH = 7.4): 2.0818698
• Log P: 4.2047877
• Molar Refractivity: 102.0062 cm^3
• Polarizability: 38.99299 Å^3
• Polar Surface Area: 42.74 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: 4.1
• LOG S: -4.86
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 6