methyl 1-[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxylate

• ChemBase ID: 400288
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(C2(CC2)C(=O)OC)n(nc(n1)C(C)C)c1c(cncc1)C
• Canonical SMILES: COC(=O)C1(CC1)c1nc(nn1c1ccncc1C)C(C)C
• InChI: InChI=1S/C16H20N4O2/c1-10(2)13-18-14(16(6-7-16)15(21)22-4)20(19-13)12-5-8-17-9-11(12)3/h5,8-10H,6-7H2,1-4H3
• InChIKey: WLMJRWSNPMPIIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxylate
• IUPAC Traditional name: methyl 1-[5-isopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate
• Synonyms: methyl 1-[3-isopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]cyclopropanecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0792553
• LogD (pH = 7.4): 2.6405482
• Log P: 3.0708902
• Molar Refractivity: 83.1311 cm^3
• Polarizability: 32.0788 Å^3
• Polar Surface Area: 69.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.02
• LOG S: -3.12
• Polar Surface Area: 69.9 Å^2
• Rotatable Bonds: 5