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

• ChemBase ID: 686654
• Molecular Formular: C25H31N5O
• Molecular Mass: 417.54654
• Monoisotopic Mass: 417.25286064
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1cc2c(nc1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1cnc2c(c1)cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C25H31N5O/c1-2-11-30-23-10-9-20(15-21(23)24(28-30)25(31)29-12-5-6-13-29)26-16-18-14-19-7-3-4-8-22(19)27-17-18/h3-4,7-8,14,17,20,26H,2,5-6,9-13,15-16H2,1H3
• InChIKey: ICXURLNZJVHIRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-3-(pyrrolidine-1-carbonyl)-N-(quinolin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-propyl-3-(pyrrolidine-1-carbonyl)-N-(quinolin-3-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-propyl-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): 0.29660305
• LogD (pH = 7.4): 1.6230154
• Log P: 3.4075322
• Molar Refractivity: 134.424 cm^3
• Polarizability: 48.12808 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.25
• LOG S: -5.91
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4