5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2-methyl-1-(pyridin-3-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 439755
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NC(c1cnccc1)C(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NC(c1cccnc1)C(C)C
• InChI: InChI=1S/C21H22N6O/c1-14(2)20(15-6-5-9-22-11-15)24-21(28)18-10-16(25-26-18)12-27-13-23-17-7-3-4-8-19(17)27/h3-11,13-14,20H,12H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: YAZQRRPNWNYMQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2-methyl-1-(pyridin-3-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-ylmethyl)-N-[2-methyl-1-(pyridin-3-yl)propyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-benzimidazol-1-ylmethyl)-N-(2-methyl-1-pyridin-3-ylpropyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.586416
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3490927
• LogD (pH = 7.4): 2.6699228
• Log P: 2.7028759
• Molar Refractivity: 107.5159 cm^3
• Polarizability: 41.707638 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.27
• LOG S: -1.72
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6