N-[1-(3-methylpyridin-2-yl)propan-2-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 475536
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C17H25N7O/c1-13-6-5-7-18-15(13)10-14(2)19-17(25)12-24-16(20-21-22-24)11-23-8-3-4-9-23/h5-7,14H,3-4,8-12H2,1-2H3,(H,19,25)
• InChIKey: UNPBMBLCDPCUJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-methylpyridin-2-yl)propan-2-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: N-[1-(3-methylpyridin-2-yl)propan-2-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• Synonyms: N-[1-methyl-2-(3-methyl-2-pyridinyl)ethyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.929801
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.60229343
• LogD (pH = 7.4): 0.3850464
• Log P: 0.42307088
• Molar Refractivity: 107.8417 cm^3
• Polarizability: 36.29084 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.35
• LOG S: -1.48
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 7