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

• ChemBase ID: 719557
• Molecular Formular: C21H35N5OS
• Molecular Mass: 405.6005
• Monoisotopic Mass: 405.25623177
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CCN(C)C)CC)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CCN(C)C)CC)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H35N5OS/c1-5-9-26-19-8-7-17(24(6-2)11-10-23(3)4)16-18(19)20(22-26)21(27)25-12-14-28-15-13-25/h5,17H,1,6-16H2,2-4H3
• InChIKey: PLXKTWIBBSTQOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)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-(dimethylamino)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-ethyl-N',N'-dimethyl-1,2-ethanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5410063
• LogD (pH = 7.4): 0.076955356
• Log P: 2.0911856
• Molar Refractivity: 131.6617 cm^3
• Polarizability: 45.542683 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.94
• LOG S: -2.09
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 6