N-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 644463
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CNC(=O)c1[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C18H23N5O/c1-4-7-13-10-15(22-21-13)18(24)19-11-17-20-14-8-5-6-9-16(14)23(17)12(2)3/h5-6,8-10,12H,4,7,11H2,1-3H3,(H,19,24)(H,21,22)
• InChIKey: IUBUYOSOCMLWEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(1-isopropyl-1,3-benzodiazol-2-yl)methyl]-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: N-[(1-isopropyl-1H-benzimidazol-2-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.790786
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5441127
• LogD (pH = 7.4): 2.626269
• Log P: 2.6291788
• Molar Refractivity: 94.3316 cm^3
• Polarizability: 36.61466 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: 2.74
• LOG S: -3.91
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6