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

• ChemBase ID: 329702
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NCc1c([nH]nc1C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H21N7O/c1-11-15(12(2)23-22-11)9-20-19(27)17-8-14(24-25-17)10-26-13(3)21-16-6-4-5-7-18(16)26/h4-8H,9-10H2,1-3H3,(H,20,27)(H,22,23)(H,24,25)
• InChIKey: JVKBRTKZXDWTDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.598869
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7186243
• LogD (pH = 7.4): 1.3282902
• Log P: 1.3746583
• Molar Refractivity: 104.1277 cm^3
• Polarizability: 39.174076 Å^3
• Polar Surface Area: 104.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.08
• LOG S: -2.77
• Polar Surface Area: 104.28 Å^2
• Rotatable Bonds: 5