5-(4-chlorophenyl)-4-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-pyrazole-3-carboxamide

• ChemBase ID: 622263
• Molecular Formular: C18H19ClN6O
• Molecular Mass: 370.83606
• Monoisotopic Mass: 370.13088694
• SMILES: c1(c(c([nH]n1)c1ccc(cc1)Cl)C)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: Clc1ccc(cc1)c1[nH]nc(c1C)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H19ClN6O/c1-11-16(12-2-4-13(19)5-3-12)22-23-17(11)18(26)21-9-14-8-15-10-20-6-7-25(15)24-14/h2-5,8,20H,6-7,9-10H2,1H3,(H,21,26)(H,22,23)
• InChIKey: SUQMOQVBRFPALN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-4-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(4-chlorophenyl)-4-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-pyrazole-3-carboxamide
• Synonyms: 5-(4-chlorophenyl)-4-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.692862
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.13200544
• LogD (pH = 7.4): 1.5362282
• Log P: 1.9629191
• Molar Refractivity: 112.3585 cm^3
• Polarizability: 39.028503 Å^3
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.54
• LOG S: -2.37
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 4