N-[2-(diethylamino)ethyl]-N-ethyl-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 786654
• Molecular Formular: C23H39N5OS
• Molecular Mass: 433.65366
• Monoisotopic Mass: 433.28753189
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CCN(CC)CC)CC)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CCN(CC)CC)CC)C(=O)N1CCSCC1
• InChI: InChI=1S/C23H39N5OS/c1-5-11-28-21-10-9-19(26(8-4)13-12-25(6-2)7-3)18-20(21)22(24-28)23(29)27-14-16-30-17-15-27/h5,19H,1,6-18H2,2-4H3
• InChIKey: DWAYPFVIVCRIPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(diethylamino)ethyl]-N-ethyl-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[2-(diethylamino)ethyl]-N-ethyl-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-[1-allyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-N,N',N'-triethyl-1,2-ethanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0026398
• LogD (pH = 7.4): 0.45356795
• Log P: 2.8048015
• Molar Refractivity: 141.1589 cm^3
• Polarizability: 49.22706 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.0
• LOG S: -2.77
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 6