N-[2-methyl-2-(morpholin-4-yl)propyl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 377039
• Molecular Formular: C23H39N5O2S
• Molecular Mass: 449.65306
• Monoisotopic Mass: 449.28244651
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCC(N1CCOCC1)(C)C)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCC(N1CCOCC1)(C)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C23H39N5O2S/c1-4-7-28-20-6-5-18(24-17-23(2,3)27-8-12-30-13-9-27)16-19(20)21(25-28)22(29)26-10-14-31-15-11-26/h18,24H,4-17H2,1-3H3
• InChIKey: YORJYEBRGHNDQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methyl-2-(morpholin-4-yl)propyl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[2-methyl-2-(morpholin-4-yl)propyl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-[2-methyl-2-(4-morpholinyl)propyl]-1-propyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3259743
• LogD (pH = 7.4): -0.25674382
• Log P: 1.9780614
• Molar Refractivity: 139.8598 cm^3
• Polarizability: 49.35704 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.79
• LOG S: -3.65
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5