N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 421324
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1ccc(n2cnnc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2ccc(cc2)n2cnnc2)CC1
• InChI: InChI=1S/C19H22N6O/c1-14-9-15(2)25(23-14)11-19(7-8-19)10-20-18(26)16-3-5-17(6-4-16)24-12-21-22-13-24/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,20,26)
• InChIKey: JXBYWSSDKUBWRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-4-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.434227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9755367
• LogD (pH = 7.4): 0.9786565
• Log P: 0.9786964
• Molar Refractivity: 122.7538 cm^3
• Polarizability: 37.77194 Å^3
• Polar Surface Area: 77.63 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -2.73
• Polar Surface Area: 77.63 Å^2