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

• ChemBase ID: 575737
• Molecular Formular: C17H29N9O
• Molecular Mass: 375.47186
• Monoisotopic Mass: 375.24950659
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCc1n(cnn1)C1CCCCC1
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C17H29N9O/c1-13(2)24(3)10-16-21-22-23-26(16)11-17(27)18-9-15-20-19-12-25(15)14-7-5-4-6-8-14/h12-14H,4-11H2,1-3H3,(H,18,27)
• InChIKey: MCCILDLKODAJGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.79491
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.2780715
• LogD (pH = 7.4): -0.27631938
• Log P: -0.22296086
• Molar Refractivity: 116.3967 cm^3
• Polarizability: 38.68262 Å^3
• Polar Surface Area: 106.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.72
• LOG S: -2.55
• Polar Surface Area: 106.65 Å^2
• Rotatable Bonds: 8