N-(furan-2-ylmethyl)-1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 816893
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1occc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1ccco1)CC2)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H26N4O2/c1-26-21-9-8-18(24-14-19-7-4-12-29-19)13-20(21)22(25-26)23(28)27-11-10-16-5-2-3-6-17(16)15-27/h2-7,12,18,24H,8-11,13-15H2,1H3
• InChIKey: WMVYWLYIJLAOEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(furan-2-ylmethyl)-1-methyl-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N-(2-furylmethyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18569103
• LogD (pH = 7.4): 1.913188
• Log P: 2.789358
• Molar Refractivity: 124.0022 cm^3
• Polarizability: 42.428978 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.32
• LOG S: -4.84
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 4