3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-methyl-N-(pyridin-3-ylmethyl)aniline

• ChemBase ID: 325708
• Molecular Formular: C18H19N5
• Molecular Mass: 305.37696
• Monoisotopic Mass: 305.16404563
• SMILES: n1c([nH]nc1C1CC1)c1c(c(NCc2cnccc2)ccc1)C
• Canonical SMILES: Cc1c(cccc1c1[nH]nc(n1)C1CC1)NCc1cccnc1
• InChI: InChI=1S/C18H19N5/c1-12-15(18-21-17(22-23-18)14-7-8-14)5-2-6-16(12)20-11-13-4-3-9-19-10-13/h2-6,9-10,14,20H,7-8,11H2,1H3,(H,21,22,23)
• InChIKey: ZZDFCSGQHGKIJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-methyl-N-(pyridin-3-ylmethyl)aniline
• IUPAC Traditional name: 3-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)-2-methyl-N-(pyridin-3-ylmethyl)aniline
• Synonyms: 3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-methyl-N-(pyridin-3-ylmethyl)aniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.321527
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3882391
• LogD (pH = 7.4): 3.415849
• Log P: 3.4646027
• Molar Refractivity: 103.7354 cm^3
• Polarizability: 34.682156 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.92
• LOG S: -1.77
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5