N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase ID: 390097
• Molecular Formular: C21H30N8O
• Molecular Mass: 410.5159
• Monoisotopic Mass: 410.25425762
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(Cc1cc(n2nc(cc2C)C)ccc1)C
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N(Cc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C21H30N8O/c1-15(2)26(5)13-20-22-24-25-28(20)14-21(30)27(6)12-18-8-7-9-19(11-18)29-17(4)10-16(3)23-29/h7-11,15H,12-14H2,1-6H3
• InChIKey: YPXQCSPFSCHOIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-methylacetamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.34396794
• LogD (pH = 7.4): 1.3469027
• Log P: 1.4002738
• Molar Refractivity: 130.9874 cm^3
• Polarizability: 44.89188 Å^3
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.92
• LOG S: -2.96
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 7