N-({1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]piperidin-3-yl}methyl)-1H-indazole-3-carboxamide

• ChemBase ID: 669829
• Molecular Formular: C25H26N4O3
• Molecular Mass: 430.49894
• Monoisotopic Mass: 430.20049071
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCC1CN(Cc2c(=O)c3c(oc2)ccc(c3)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(co2)CN1CCCC(C1)CNC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C25H26N4O3/c1-16-8-9-22-20(11-16)24(30)18(15-32-22)14-29-10-4-5-17(13-29)12-26-25(31)23-19-6-2-3-7-21(19)27-28-23/h2-3,6-9,11,15,17H,4-5,10,12-14H2,1H3,(H,26,31)(H,27,28)
• InChIKey: JTBZNAODSHWJSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]piperidin-3-yl}methyl)-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-({1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-3-yl}methyl)-1H-indazole-3-carboxamide
• Synonyms: N-({1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-3-piperidinyl}methyl)-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.228753
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3810272
• LogD (pH = 7.4): 2.877705
• Log P: 3.1016963
• Molar Refractivity: 124.0463 cm^3
• Polarizability: 47.814674 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.42
• LOG S: -5.38
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 5