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

• ChemBase ID: 676129
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1sccc1)C(=O)N1CCOCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cccs1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H26N4O2S/c1-2-23-17-6-5-14(20-13-15-4-3-11-26-15)12-16(17)18(21-23)19(24)22-7-9-25-10-8-22/h3-4,11,14,20H,2,5-10,12-13H2,1H3
• InChIKey: SXTQIYZOOATZFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0489758
• LogD (pH = 7.4): 0.377176
• Log P: 2.0159385
• Molar Refractivity: 114.4021 cm^3
• Polarizability: 39.033558 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.47
• LOG S: -3.83
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4