1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase ID: 698252
• Molecular Formular: C12H21N5O
• Molecular Mass: 251.32804
• Monoisotopic Mass: 251.17461032
• SMILES: n1nn(cn1)CCC(=O)N1CC(CC1)CC(C)C
• Canonical SMILES: CC(CC1CCN(C1)C(=O)CCn1cnnn1)C
• InChI: InChI=1S/C12H21N5O/c1-10(2)7-11-3-5-16(8-11)12(18)4-6-17-9-13-14-15-17/h9-11H,3-8H2,1-2H3
• InChIKey: QFXWJNBLURFJSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(2-methylpropyl)pyrrolidin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• Synonyms: 1-[3-(3-isobutylpyrrolidin-1-yl)-3-oxopropyl]-1H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.65504384
• LogD (pH = 7.4): 0.65504396
• Log P: 0.65504396
• Molar Refractivity: 81.6974 cm^3
• Polarizability: 26.161674 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.57
• LOG S: -2.37
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5