3-(azepane-1-carbonyl)-1-ethyl-N-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 691243
• Molecular Formular: C22H32N4OS
• Molecular Mass: 400.58068
• Monoisotopic Mass: 400.22968266
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1sccc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1cccs1)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H32N4OS/c1-3-26-20-11-10-17(24(2)16-18-9-8-14-28-18)15-19(20)21(23-26)22(27)25-12-6-4-5-7-13-25/h8-9,14,17H,3-7,10-13,15-16H2,1-2H3
• InChIKey: ACUFXTKWODORDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-carbonyl)-1-ethyl-N-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 3-(azepane-1-carbonyl)-1-ethyl-N-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 3-(1-azepanylcarbonyl)-1-ethyl-N-methyl-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.68669367
• LogD (pH = 7.4): 2.255565
• Log P: 3.9124217
• Molar Refractivity: 127.3653 cm^3
• Polarizability: 43.836884 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.53
• LOG S: -4.56
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4