2-{1-methyl-5-[4-(propan-2-yl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 695608
• Molecular Formular: C25H35N5O
• Molecular Mass: 421.5783
• Monoisotopic Mass: 421.28416077
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(CC1)C(C)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CC(N1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C25H35N5O/c1-18(2)28-12-14-29(15-13-28)21-8-9-23-22(16-21)24(26-27(23)3)25(31)30-11-10-19-6-4-5-7-20(19)17-30/h4-7,18,21H,8-17H2,1-3H3
• InChIKey: UBFSVVRORGQCGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-methyl-5-[4-(propan-2-yl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[5-(4-isopropylpiperazin-1-yl)-1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[5-(4-isopropyl-1-piperazinyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.057671286
• LogD (pH = 7.4): 1.791077
• Log P: 3.0081887
• Molar Refractivity: 137.5109 cm^3
• Polarizability: 47.822006 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.64
• LOG S: -3.62
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 2