N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 608136
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1[nH]nnc1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2cnn[nH]2)CC1
• InChI: InChI=1S/C13H18N6O/c1-9-5-10(2)19(17-9)8-13(3-4-13)7-14-12(20)11-6-15-18-16-11/h5-6H,3-4,7-8H2,1-2H3,(H,14,20)(H,15,16,18)
• InChIKey: IMTHYDXOOYNZRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.162472
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.067022614
• LogD (pH = 7.4): -1.0900984
• Log P: 0.019292852
• Molar Refractivity: 86.5111 cm^3
• Polarizability: 27.56379 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.41
• LOG S: -1.55
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5