N-[(5-chlorothiophen-2-yl)methyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 455199
• Molecular Formular: C21H29ClN4O2S
• Molecular Mass: 436.99856
• Monoisotopic Mass: 436.16997487
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1sc(cc1)Cl)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1ccc(s1)Cl)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C21H29ClN4O2S/c1-14(2)13-26-18-5-3-15(23-12-16-4-6-19(22)29-16)11-17(18)20(24-26)21(27)25-7-9-28-10-8-25/h4,6,14-15,23H,3,5,7-13H2,1-2H3
• InChIKey: ISRMEKZBLAFEIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chlorothiophen-2-yl)methyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[(5-chlorothiophen-2-yl)methyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-[(5-chloro-2-thienyl)methyl]-1-isobutyl-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.735628
• LogD (pH = 7.4): 2.3239546
• Log P: 3.6734743
• Molar Refractivity: 127.3624 cm^3
• Polarizability: 44.662724 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.16
• LOG S: -4.98
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5