N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 648441
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: n1c(n(c2c1cccc2)C)CCCNC(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H21N5O/c1-26-19-6-3-2-5-18(19)24-20(26)7-4-13-22-21(27)16-10-8-15(9-11-16)17-12-14-23-25-17/h2-3,5-6,8-12,14H,4,7,13H2,1H3,(H,22,27)(H,23,25)
• InChIKey: OZLMHXCQJBUMNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-[3-(1-methyl-1,3-benzodiazol-2-yl)propyl]-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-[3-(1-methyl-1H-benzimidazol-2-yl)propyl]-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.383079
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0337174
• LogD (pH = 7.4): 3.21513
• Log P: 3.2180696
• Molar Refractivity: 105.6859 cm^3
• Polarizability: 42.1585 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.05
• LOG S: -4.42
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6