1-ethyl-N-[(3-methoxyphenyl)methyl]-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 821260
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc(OC)ccc1)C(=O)N1CCOCC1
• Canonical SMILES: COc1cccc(c1)CNC1CCc2c(C1)c(nn2CC)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H30N4O3/c1-3-26-20-8-7-17(23-15-16-5-4-6-18(13-16)28-2)14-19(20)21(24-26)22(27)25-9-11-29-12-10-25/h4-6,13,17,23H,3,7-12,14-15H2,1-2H3
• InChIKey: OJTQWANRNUJENB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[(3-methoxyphenyl)methyl]-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-ethyl-N-[(3-methoxyphenyl)methyl]-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-ethyl-N-(3-methoxybenzyl)-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.189864
• LogD (pH = 7.4): 0.06253453
• Log P: 1.9453859
• Molar Refractivity: 123.9754 cm^3
• Polarizability: 42.877132 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.29
• LOG S: -3.75
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4