5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 820342
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: c12c(nn(c1CCC(C2)N1CCC(CC1)CO)C)C(=O)NCc1oc(cc1)C
• Canonical SMILES: OCC1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C21H30N4O3/c1-14-3-5-17(28-14)12-22-21(27)20-18-11-16(4-6-19(18)24(2)23-20)25-9-7-15(13-26)8-10-25/h3,5,15-16,26H,4,6-13H2,1-2H3,(H,22,27)
• InChIKey: PKGKXJDORQTTIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-[4-(hydroxymethyl)-1-piperidinyl]-1-methyl-N-[(5-methyl-2-furyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.070431
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6864288
• LogD (pH = 7.4): 0.069918804
• Log P: 1.1625899
• Molar Refractivity: 120.17 cm^3
• Polarizability: 40.77698 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.55
• LOG S: -4.81
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 5