N-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-2-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 339658
• Molecular Formular: C16H23N7O
• Molecular Mass: 329.40012
• Monoisotopic Mass: 329.19640839
• SMILES: c1(n(nnn1)CCCC)NC(=O)N1C(Cc2cnccc2)CCC1
• Canonical SMILES: CCCCn1nnnc1NC(=O)N1CCCC1Cc1cccnc1
• InChI: InChI=1S/C16H23N7O/c1-2-3-10-23-15(19-20-21-23)18-16(24)22-9-5-7-14(22)11-13-6-4-8-17-12-13/h4,6,8,12,14H,2-3,5,7,9-11H2,1H3,(H,18,19,21,24)
• InChIKey: MTSXKVPICUQUOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-2-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(1-butyl-1,2,3,4-tetrazol-5-yl)-2-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
• Synonyms: N-(1-butyl-1H-tetrazol-5-yl)-2-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.747433
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8826467
• LogD (pH = 7.4): 1.9539846
• Log P: 1.9734042
• Molar Refractivity: 104.6365 cm^3
• Polarizability: 34.068233 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.98
• LOG S: -2.0
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 6