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

• ChemBase ID: 610921
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)N(Cc1cccnc1)C
• InChI: InChI=1S/C20H20N6O/c1-14-22-17-7-3-4-8-19(17)26(14)13-16-10-18(24-23-16)20(27)25(2)12-15-6-5-9-21-11-15/h3-11H,12-13H2,1-2H3,(H,23,24)
• InChIKey: DCMKCSSYEMKHOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.492045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0201093
• LogD (pH = 7.4): 1.7195958
• Log P: 1.7455465
• Molar Refractivity: 103.4389 cm^3
• Polarizability: 39.784653 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.51
• LOG S: -4.1
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5