5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 441980
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: c1(n[nH]c(c1)Cn1c2c(nc1)cc(c(c2)C)C)C(=O)N(CC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cc(C)c(c2)C)CC#C
• InChI: InChI=1S/C20H21N5O/c1-5-7-24(8-6-2)20(26)18-11-16(22-23-18)12-25-13-21-17-9-14(3)15(4)10-19(17)25/h1,6,9-11,13H,2,7-8,12H2,3-4H3,(H,22,23)
• InChIKey: XVQRUBUDBLXLQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-[(5,6-dimethyl-1,3-benzodiazol-1-yl)methyl]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1H-pyrazole-3-carboxamide
• Synonyms: N-allyl-5-[(5,6-dimethyl-1H-benzimidazol-1-yl)methyl]-N-2-propyn-1-yl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.41733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5144904
• LogD (pH = 7.4): 3.073953
• Log P: 3.1018567
• Molar Refractivity: 103.3678 cm^3
• Polarizability: 38.885742 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.87
• LOG S: -5.5
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 7