2-methyl-3-[(pyridin-3-ylmethyl)amino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

• ChemBase ID: 395293
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: C(=O)(c1c(c(NCc2cnccc2)ccc1)C)NC(c1ncn[nH]1)C
• Canonical SMILES: O=C(c1cccc(c1C)NCc1cccnc1)NC(c1[nH]ncn1)C
• InChI: InChI=1S/C18H20N6O/c1-12-15(18(25)23-13(2)17-21-11-22-24-17)6-3-7-16(12)20-10-14-5-4-8-19-9-14/h3-9,11,13,20H,10H2,1-2H3,(H,23,25)(H,21,22,24)
• InChIKey: TVLMOPBXQDCAIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[(pyridin-3-ylmethyl)amino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
• IUPAC Traditional name: 2-methyl-3-[(pyridin-3-ylmethyl)amino]-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]benzamide
• Synonyms: 2-methyl-3-[(pyridin-3-ylmethyl)amino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.22357
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4494878
• LogD (pH = 7.4): 1.4644188
• Log P: 1.5246305
• Molar Refractivity: 99.0188 cm^3
• Polarizability: 35.805454 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.67
• LOG S: -0.93
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 6