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

• ChemBase ID: 726002
• Molecular Formular: C20H22N4
• Molecular Mass: 318.41548
• Monoisotopic Mass: 318.18444672
• SMILES: n1(c2c(cn1)C(NCCc1ccccc1)CCC2)c1ncccc1
• Canonical SMILES: c1ccc(cc1)CCNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C20H22N4/c1-2-7-16(8-3-1)12-14-21-18-9-6-10-19-17(18)15-23-24(19)20-11-4-5-13-22-20/h1-5,7-8,11,13,15,18,21H,6,9-10,12,14H2
• InChIKey: LDIXRCJOZFECEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenylethyl)-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: N-(2-phenylethyl)-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: N-(2-phenylethyl)-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): 0.58939946
• LogD (pH = 7.4): 1.695848
• Log P: 3.760219
• Molar Refractivity: 97.4052 cm^3
• Polarizability: 37.146477 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.72
• LOG S: -4.39
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5