2-(3-cyclopropyl-5-{[methyl(pyridin-2-ylmethyl)amino]methyl}-1H-1,2,4-triazol-1-yl)acetic acid

• ChemBase ID: 838955
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: n1c(n(nc1C1CC1)CC(=O)O)CN(Cc1ncccc1)C
• Canonical SMILES: CN(Cc1nc(nn1CC(=O)O)C1CC1)Cc1ccccn1
• InChI: InChI=1S/C15H19N5O2/c1-19(8-12-4-2-3-7-16-12)9-13-17-15(11-5-6-11)18-20(13)10-14(21)22/h2-4,7,11H,5-6,8-10H2,1H3,(H,21,22)
• InChIKey: GXUDETRVMHCXKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cyclopropyl-5-{[methyl(pyridin-2-ylmethyl)amino]methyl}-1H-1,2,4-triazol-1-yl)acetic acid
• IUPAC Traditional name: (3-cyclopropyl-5-{[methyl(pyridin-2-ylmethyl)amino]methyl}-1,2,4-triazol-1-yl)acetic acid
• Synonyms: (3-cyclopropyl-5-{[methyl(pyridin-2-ylmethyl)amino]methyl}-1H-1,2,4-triazol-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1544232
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1870522
• LogD (pH = 7.4): -2.3134897
• Log P: -0.6636159
• Molar Refractivity: 92.0469 cm^3
• Polarizability: 30.93891 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.01
• LOG S: -3.49
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 7