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

• ChemBase ID: 409173
• Molecular Formular: C17H23N7O
• Molecular Mass: 341.41082
• Monoisotopic Mass: 341.19640839
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C17H23N7O/c1-12(2)23(3)10-16-20-21-22-24(16)11-17(25)19-9-13-5-4-6-15-14(13)7-8-18-15/h4-8,12,18H,9-11H2,1-3H3,(H,19,25)
• InChIKey: VCLJFKNCMFJSEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.145324
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1963891
• LogD (pH = 7.4): 0.8052543
• Log P: 0.8586098
• Molar Refractivity: 109.0743 cm^3
• Polarizability: 37.647633 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.06
• LOG S: -2.19
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 6