1-ethyl-5-[(furan-2-ylmethyl)amino]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 370826
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1occc1)C(=O)NCc1ccncc1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccco1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C21H25N5O2/c1-2-26-19-6-5-16(23-14-17-4-3-11-28-17)12-18(19)20(25-26)21(27)24-13-15-7-9-22-10-8-15/h3-4,7-11,16,23H,2,5-6,12-14H2,1H3,(H,24,27)
• InChIKey: MPWQRZNXEMRYGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-[(furan-2-ylmethyl)amino]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-ethyl-5-[(furan-2-ylmethyl)amino]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-ethyl-5-[(2-furylmethyl)amino]-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223221
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0476224
• LogD (pH = 7.4): 0.7880359
• Log P: 1.6649289
• Molar Refractivity: 118.3876 cm^3
• Polarizability: 40.427834 Å^3
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.75
• LOG S: -4.34
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 6