N-[(3-methylpyridin-4-yl)methyl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase ID: 714053
• Molecular Formular: C17H25N7O2
• Molecular Mass: 359.4261
• Monoisotopic Mass: 359.20697308
• SMILES: c1(n(nnn1)CCCC(=O)NCc1c(cncc1)C)CN1CCOCC1
• Canonical SMILES: O=C(NCc1ccncc1C)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H25N7O2/c1-14-11-18-5-4-15(14)12-19-17(25)3-2-6-24-16(20-21-22-24)13-23-7-9-26-10-8-23/h4-5,11H,2-3,6-10,12-13H2,1H3,(H,19,25)
• InChIKey: VWIRGEPKGUZQBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methylpyridin-4-yl)methyl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC Traditional name: N-[(3-methylpyridin-4-yl)methyl]-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• Synonyms: N-[(3-methylpyridin-4-yl)methyl]-4-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.031449
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.7346139
• LogD (pH = 7.4): -0.41661558
• Log P: -0.41061273
• Molar Refractivity: 110.2336 cm^3
• Polarizability: 37.007374 Å^3
• Polar Surface Area: 98.06 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: -0.91
• LOG S: -1.05
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 8