1-ethyl-3-(pyrrolidine-1-carbonyl)-N-(quinolin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 555563
• Molecular Formular: C24H29N5O
• Molecular Mass: 403.51996
• Monoisotopic Mass: 403.23721057
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc2c(nc1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cnc2c(c1)cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C24H29N5O/c1-2-29-22-10-9-19(14-20(22)23(27-29)24(30)28-11-5-6-12-28)25-15-17-13-18-7-3-4-8-21(18)26-16-17/h3-4,7-8,13,16,19,25H,2,5-6,9-12,14-15H2,1H3
• InChIKey: DDDOCLVLQHMYSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(pyrrolidine-1-carbonyl)-N-(quinolin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-ethyl-3-(pyrrolidine-1-carbonyl)-N-(quinolin-3-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-ethyl-3-(1-pyrrolidinylcarbonyl)-N-(3-quinolinylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22595362
• LogD (pH = 7.4): 1.1003685
• Log P: 2.8850098
• Molar Refractivity: 129.9 cm^3
• Polarizability: 46.28344 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -5.5
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4