1-(2-methylpropyl)-N-[2-(methylsulfanyl)ethyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 468157
• Molecular Formular: C19H32N4OS
• Molecular Mass: 364.54858
• Monoisotopic Mass: 364.22968266
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCSC)C(=O)N1CCCC1
• Canonical SMILES: CSCCNC1CCc2c(C1)c(nn2CC(C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C19H32N4OS/c1-14(2)13-23-17-7-6-15(20-8-11-25-3)12-16(17)18(21-23)19(24)22-9-4-5-10-22/h14-15,20H,4-13H2,1-3H3
• InChIKey: XTFFFBAVKDKUCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-N-[2-(methylsulfanyl)ethyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-(2-methylpropyl)-N-[2-(methylsulfanyl)ethyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-isobutyl-N-[2-(methylthio)ethyl]-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46613696
• LogD (pH = 7.4): 0.737341
• Log P: 2.6827464
• Molar Refractivity: 117.4876 cm^3
• Polarizability: 40.49329 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -4.83
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5