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

• ChemBase ID: 422057
• Molecular Formular: C20H28N4O2S
• Molecular Mass: 388.52692
• Monoisotopic Mass: 388.19329716
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1cscc1)C)C(=O)N1CCOCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1cscc1)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H28N4O2S/c1-3-24-18-5-4-16(22(2)13-15-6-11-27-14-15)12-17(18)19(21-24)20(25)23-7-9-26-10-8-23/h6,11,14,16H,3-5,7-10,12-13H2,1-2H3
• InChIKey: YTWVWCRHVGHGLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.84112877
• LogD (pH = 7.4): 0.8224402
• Log P: 2.266547
• Molar Refractivity: 119.9127 cm^3
• Polarizability: 40.86647 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.94
• LOG S: -2.84
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4