N-(furan-2-ylmethyl)-3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]propanamide

• ChemBase ID: 863152
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: c1(n[nH]c2c1CCCC2)CN(CCC(=O)NCc1occc1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)CCC(=O)NCc1ccco1
• InChI: InChI=1S/C17H24N4O2/c1-21(9-8-17(22)18-11-13-5-4-10-23-13)12-16-14-6-2-3-7-15(14)19-20-16/h4-5,10H,2-3,6-9,11-12H2,1H3,(H,18,22)(H,19,20)
• InChIKey: BRMPGXKAFOJMSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]propanamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]propanamide
• Synonyms: N-(2-furylmethyl)-3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.67408
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.50765264
• LogD (pH = 7.4): 1.1076334
• Log P: 1.4330956
• Molar Refractivity: 89.786 cm^3
• Polarizability: 33.863724 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.72
• LOG S: -2.98
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 7