N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 690491
• Molecular Formular: C15H24N6O2
• Molecular Mass: 320.39006
• Monoisotopic Mass: 320.19607404
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1CN(C(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C15H24N6O2/c1-11(2)12-8-13(20(4)18-12)15(22)19(3)9-14-17-16-10-21(14)6-7-23-5/h8,10-11H,6-7,9H2,1-5H3
• InChIKey: IGOJHJHZCNYEDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-isopropyl-N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-N,2-dimethylpyrazole-3-carboxamide
• Synonyms: 3-isopropyl-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N,1-dimethyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.11077709
• LogD (pH = 7.4): -0.110592194
• Log P: -0.11058984
• Molar Refractivity: 100.5544 cm^3
• Polarizability: 32.590366 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.15
• LOG S: -1.86
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 7