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

• ChemBase ID: 546424
• Molecular Formular: C16H22N10O
• Molecular Mass: 370.41228
• Monoisotopic Mass: 370.19780537
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCc1cc(c2nnn[nH]2)ccc1
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C16H22N10O/c1-11(2)25(3)9-14-18-23-24-26(14)10-15(27)17-8-12-5-4-6-13(7-12)16-19-21-22-20-16/h4-7,11H,8-10H2,1-3H3,(H,17,27)(H,19,20,21,22)
• InChIKey: DWOVMDNTEUNWIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2892404
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.769454
• LogD (pH = 7.4): -1.5901074
• Log P: -1.8336067
• Molar Refractivity: 125.35 cm^3
• Polarizability: 37.827835 Å^3
• Polar Surface Area: 130.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 0.35
• LOG S: -3.51
• Polar Surface Area: 130.4 Å^2
• Rotatable Bonds: 8