3-(5-methylfuran-2-yl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 389867
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCNc1c(cncc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C17H19N5O2/c1-11-10-18-6-5-13(11)19-7-8-20-17(23)15-9-14(21-22-15)16-4-3-12(2)24-16/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)(H,20,23)(H,21,22)
• InChIKey: BRLCGRSHGLQFPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylfuran-2-yl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(5-methylfuran-2-yl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-(5-methyl-2-furyl)-N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.58118
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.15002418
• LogD (pH = 7.4): 0.18175024
• Log P: 0.32157513
• Molar Refractivity: 93.0699 cm^3
• Polarizability: 34.84985 Å^3
• Polar Surface Area: 95.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.44
• LOG S: -2.8
• Polar Surface Area: 95.84 Å^2
• Rotatable Bonds: 6