N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1H-indazole-3-carboxamide

• ChemBase ID: 863066
• Molecular Formular: C13H14N6O
• Molecular Mass: 270.28986
• Monoisotopic Mass: 270.1229091
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N(Cc1n(cnn1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1cccc2)Cc1nncn1C
• InChI: InChI=1S/C13H14N6O/c1-18(7-11-16-14-8-19(11)2)13(20)12-9-5-3-4-6-10(9)15-17-12/h3-6,8H,7H2,1-2H3,(H,15,17)
• InChIKey: NDOOSAWXEVYAJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1H-indazole-3-carboxamide
• Synonyms: N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.194242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.077589385
• LogD (pH = 7.4): -0.07813707
• Log P: -0.07745561
• Molar Refractivity: 76.5802 cm^3
• Polarizability: 28.460697 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.46
• LOG S: -2.25
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3