N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 323375
• Molecular Formular: C18H19N9O
• Molecular Mass: 377.40316
• Monoisotopic Mass: 377.17125627
• SMILES: n1(c(c(cn1)C(NC(=O)c1c(n2nnnc2)n[nH]c1)C)C)c1c(C)cccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1C)NC(=O)c1c[nH]nc1n1cnnn1
• InChI: InChI=1S/C18H19N9O/c1-11-6-4-5-7-16(11)27-13(3)14(9-21-27)12(2)22-18(28)15-8-19-23-17(15)26-10-20-24-25-26/h4-10,12H,1-3H3,(H,19,23)(H,22,28)
• InChIKey: BHTWSMSRAIBDKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• Synonyms: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-3-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.0468855
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9233665
• LogD (pH = 7.4): 1.9234664
• Log P: 1.9234774
• Molar Refractivity: 108.5529 cm^3
• Polarizability: 38.550667 Å^3
• Polar Surface Area: 119.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.5
• LOG S: -3.23
• Polar Surface Area: 119.2 Å^2
• Rotatable Bonds: 5