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

• ChemBase ID: 848455
• Molecular Formular: C20H29N7O
• Molecular Mass: 383.49056
• Monoisotopic Mass: 383.24335858
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C20H29N7O/c28-20(16-27-19(22-23-24-27)15-25-11-3-4-12-25)21-10-6-14-26-13-5-8-17-7-1-2-9-18(17)26/h1-2,7,9H,3-6,8,10-16H2,(H,21,28)
• InChIKey: WHLVRLCZDQSRAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]acetamide
• IUPAC Traditional name: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• Synonyms: N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.386159
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.06541872
• LogD (pH = 7.4): 1.0806636
• Log P: 1.1219708
• Molar Refractivity: 123.0424 cm^3
• Polarizability: 41.274475 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.37
• LOG S: -3.25
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 8