3-(azepane-1-carbonyl)-1-methyl-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 722730
• Molecular Formular: C20H28N4OS
• Molecular Mass: 372.52752
• Monoisotopic Mass: 372.19838254
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cscc1)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1cscc1)C)N1CCCCCC1
• InChI: InChI=1S/C20H28N4OS/c1-23-18-7-6-16(21-13-15-8-11-26-14-15)12-17(18)19(22-23)20(25)24-9-4-2-3-5-10-24/h8,11,14,16,21H,2-7,9-10,12-13H2,1H3
• InChIKey: RZDZGUPLQZCNLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-carbonyl)-1-methyl-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 3-(azepane-1-carbonyl)-1-methyl-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 3-(1-azepanylcarbonyl)-1-methyl-N-(3-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.058583874
• LogD (pH = 7.4): 1.2966666
• Log P: 3.0401263
• Molar Refractivity: 117.5379 cm^3
• Polarizability: 40.155922 Å^3
• Polar Surface Area: 50.16 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: 2.53
• LOG S: -4.82
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4