1-ethyl-N-[2-(1H-indol-3-yl)ethyl]-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 772741
• Molecular Formular: C24H31N5O2
• Molecular Mass: 421.53524
• Monoisotopic Mass: 421.24777526
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1c[nH]c2c1cccc2)C(=O)N1CCOCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCc1c[nH]c2c1cccc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H31N5O2/c1-2-29-22-8-7-18(25-10-9-17-16-26-21-6-4-3-5-19(17)21)15-20(22)23(27-29)24(30)28-11-13-31-14-12-28/h3-6,16,18,25-26H,2,7-15H2,1H3
• InChIKey: VMMWIKPVFBTXHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[2-(1H-indol-3-yl)ethyl]-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-ethyl-N-[2-(1H-indol-3-yl)ethyl]-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-ethyl-N-[2-(1H-indol-3-yl)ethyl]-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.167572
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7289892
• LogD (pH = 7.4): -0.033551686
• Log P: 2.4904804
• Molar Refractivity: 133.3537 cm^3
• Polarizability: 47.317688 Å^3
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.28
• LOG S: -4.98
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 5