5-[1-(1-benzylpyrrolidin-3-yl)-1H-1,2,3-triazol-4-yl]pyrimidine

• ChemBase ID: 515619
• Molecular Formular: C17H18N6
• Molecular Mass: 306.36502
• Monoisotopic Mass: 306.15929461
• SMILES: n1n(cc(n1)c1cncnc1)C1CN(CC1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1CCC(C1)n1nnc(c1)c1cncnc1
• InChI: InChI=1S/C17H18N6/c1-2-4-14(5-3-1)10-22-7-6-16(11-22)23-12-17(20-21-23)15-8-18-13-19-9-15/h1-5,8-9,12-13,16H,6-7,10-11H2
• InChIKey: BTNDBBORRKLADC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(1-benzylpyrrolidin-3-yl)-1H-1,2,3-triazol-4-yl]pyrimidine
• IUPAC Traditional name: 5-[1-(1-benzylpyrrolidin-3-yl)-1,2,3-triazol-4-yl]pyrimidine
• Synonyms: 5-[1-(1-benzylpyrrolidin-3-yl)-1H-1,2,3-triazol-4-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.350064
• LogD (pH = 7.4): 0.2691046
• Log P: 1.8211149
• Molar Refractivity: 99.9452 cm^3
• Polarizability: 34.965427 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.71
• LOG S: -1.03
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4