({5-[1-(1H-indazole-3-carbonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase ID: 752991
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(c2n(c(nn2)CN(C)C)C)CCC1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1n[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H25N7O/c1-24(2)12-16-21-23-18(25(16)3)13-7-6-10-26(11-13)19(27)17-14-8-4-5-9-15(14)20-22-17/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,20,22)
• InChIKey: FGNWKNIQOXZHDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({5-[1-(1H-indazole-3-carbonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC Traditional name: ({5-[1-(1H-indazole-3-carbonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• Synonyms: ({5-[1-(1H-indazol-3-ylcarbonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.198162
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.34951878
• LogD (pH = 7.4): 0.6362823
• Log P: 0.6881424
• Molar Refractivity: 106.5932 cm^3
• Polarizability: 40.30124 Å^3
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.21
• LOG S: -3.01
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 4