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

• ChemBase ID: 485875
• Molecular Formular: C21H30N4OS
• Molecular Mass: 386.5541
• Monoisotopic Mass: 386.2140326
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1cscc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCCCCC1)Cc1cscc1
• InChI: InChI=1S/C21H30N4OS/c1-23(14-16-9-12-27-15-16)17-7-8-19-18(13-17)20(22-24(19)2)21(26)25-10-5-3-4-6-11-25/h9,12,15,17H,3-8,10-11,13-14H2,1-2H3
• InChIKey: FTWLWJMJCSRMSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.31403935
• LogD (pH = 7.4): 1.9767238
• Log P: 3.4231744
• Molar Refractivity: 122.8326 cm^3
• Polarizability: 41.99485 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.0
• LOG S: -4.05
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4