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

• ChemBase ID: 378369
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: n1c2c([nH]c1CCCNC(=O)c1c[nH]nc1)ccc(c2C)C
• Canonical SMILES: O=C(c1c[nH]nc1)NCCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C16H19N5O/c1-10-5-6-13-15(11(10)2)21-14(20-13)4-3-7-17-16(22)12-8-18-19-9-12/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)
• InChIKey: GSUYPZJRWMRLRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.0189705
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3241525
• LogD (pH = 7.4): 1.9560789
• Log P: 1.9881606
• Molar Refractivity: 86.1074 cm^3
• Polarizability: 32.93297 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.13
• LOG S: -3.19
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 5