dimethyl[(4-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidin-2-yl}phenyl)methyl]amine

• ChemBase ID: 795532
• Molecular Formular: C19H24N8O
• Molecular Mass: 380.44686
• Monoisotopic Mass: 380.20730743
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1c[nH]nc1n1cnnn1)C
• InChI: InChI=1S/C19H24N8O/c1-25(2)12-14-6-8-15(9-7-14)17-5-3-4-10-26(17)19(28)16-11-20-22-18(16)27-13-21-23-24-27/h6-9,11,13,17H,3-5,10,12H2,1-2H3,(H,20,22)
• InChIKey: BYTVKLAPTRKYCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[(4-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidin-2-yl}phenyl)methyl]amine
• IUPAC Traditional name: dimethyl[(4-{1-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidin-2-yl}phenyl)methyl]amine
• Synonyms: N,N-dimethyl-1-[4-(1-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}piperidin-2-yl)phenyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.949377
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.373656
• LogD (pH = 7.4): 0.25661746
• Log P: 1.7833072
• Molar Refractivity: 110.8331 cm^3
• Polarizability: 39.779305 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.16
• LOG S: -3.42
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 5