1-methyl-5-{[(5-methylfuran-2-yl)methyl]amino}-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 563252
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1oc(cc1)C)C(=O)NCc1ccncc1
• Canonical SMILES: Cc1ccc(o1)CNC1CCc2c(C1)c(nn2C)C(=O)NCc1ccncc1
• InChI: InChI=1S/C21H25N5O2/c1-14-3-5-17(28-14)13-23-16-4-6-19-18(11-16)20(25-26(19)2)21(27)24-12-15-7-9-22-10-8-15/h3,5,7-10,16,23H,4,6,11-13H2,1-2H3,(H,24,27)
• InChIKey: VBWYWLDHHCCZRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-{[(5-methylfuran-2-yl)methyl]amino}-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-methyl-5-{[(5-methylfuran-2-yl)methyl]amino}-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-methyl-5-{[(5-methyl-2-furyl)methyl]amino}-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2290325
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2456788
• LogD (pH = 7.4): 0.5839341
• Log P: 1.5076823
• Molar Refractivity: 118.7887 cm^3
• Polarizability: 40.353104 Å^3
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.72
• LOG S: -4.81
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 6