5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 436503
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: c1(c2cc(n[nH]2)C(=O)N(Cc2oc(cc2)C)C)c(n(nc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)c1n[nH]c(c1)c1cnn(c1C)C)C
• InChI: InChI=1S/C16H19N5O2/c1-10-5-6-12(23-10)9-20(3)16(22)15-7-14(18-19-15)13-8-17-21(4)11(13)2/h5-8H,9H2,1-4H3,(H,18,19)
• InChIKey: VXSJBHLQVHGNMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(1,5-dimethylpyrazol-4-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: N,1',5'-trimethyl-N-[(5-methyl-2-furyl)methyl]-1'H,2H-3,4'-bipyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.703102
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1400464
• LogD (pH = 7.4): 1.1380969
• Log P: 1.1402016
• Molar Refractivity: 99.4652 cm^3
• Polarizability: 33.169605 Å^3
• Polar Surface Area: 79.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.25
• LOG S: -3.01
• Polar Surface Area: 79.95 Å^2
• Rotatable Bonds: 4