N-[(5-cyclopentylthiophen-2-yl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 519025
• Molecular Formular: C22H26N4S
• Molecular Mass: 378.53364
• Monoisotopic Mass: 378.18781785
• SMILES: n1(c2c(cn1)C(NCc1sc(cc1)C1CCCC1)CCC2)c1ncccc1
• Canonical SMILES: C1CCC(C1)c1ccc(s1)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C22H26N4S/c1-2-7-16(6-1)21-12-11-17(27-21)14-24-19-8-5-9-20-18(19)15-25-26(20)22-10-3-4-13-23-22/h3-4,10-13,15-16,19,24H,1-2,5-9,14H2
• InChIKey: HGYPYGQRNIMVBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclopentylthiophen-2-yl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: N-[(5-cyclopentylthiophen-2-yl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: N-[(5-cyclopentyl-2-thienyl)methyl]-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): 2.426561
• LogD (pH = 7.4): 4.117661
• Log P: 5.1872993
• Molar Refractivity: 110.9918 cm^3
• Polarizability: 42.4039 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.72
• LOG S: -5.97
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5