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

• ChemBase ID: 767601
• Molecular Formular: C21H20N4S
• Molecular Mass: 360.4753
• Monoisotopic Mass: 360.14086766
• SMILES: n1(c2c(cn1)C(NCc1sc3c(c1)cccc3)CCC2)c1ncccc1
• Canonical SMILES: c1ccc(nc1)n1ncc2c1CCCC2NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C21H20N4S/c1-2-9-20-15(6-1)12-16(26-20)13-23-18-7-5-8-19-17(18)14-24-25(19)21-10-3-4-11-22-21/h1-4,6,9-12,14,18,23H,5,7-8,13H2
• InChIKey: UBQFOTFQWWJJSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-2-ylmethyl)-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: N-(1-benzothiophen-2-ylmethyl)-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: N-(1-benzothien-2-ylmethyl)-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): 1.6263171
• LogD (pH = 7.4): 3.2747216
• Log P: 4.480022
• Molar Refractivity: 105.7744 cm^3
• Polarizability: 41.54747 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.04
• LOG S: -5.18
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4