N-(furan-2-ylmethyl)-N,1-dimethyl-5-[(3-phenylpropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 353066
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCCc1ccccc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCCCc1ccccc1)CC2)C)Cc1ccco1
• InChI: InChI=1S/C24H30N4O2/c1-27(17-20-11-7-15-30-20)24(29)23-21-16-19(12-13-22(21)28(2)26-23)25-14-6-10-18-8-4-3-5-9-18/h3-5,7-9,11,15,19,25H,6,10,12-14,16-17H2,1-2H3
• InChIKey: KHVKBRSHBGTSFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-N,1-dimethyl-5-[(3-phenylpropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-N,1-dimethyl-5-[(3-phenylpropyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-(2-furylmethyl)-N,1-dimethyl-5-[(3-phenylpropyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26799193
• LogD (pH = 7.4): 1.028949
• Log P: 3.4826994
• Molar Refractivity: 130.0486 cm^3
• Polarizability: 44.926903 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.49
• LOG S: -5.22
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 8