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

• ChemBase ID: 567543
• Molecular Formular: C18H24N8O
• Molecular Mass: 368.43616
• Monoisotopic Mass: 368.20730743
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2cc3nn[nH]c3cc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1ccc2c(c1)nn[nH]2)C
• InChI: InChI=1S/C18H24N8O/c1-24(2)11-16-21-22-17(25(16)3)13-5-4-8-26(10-13)18(27)12-6-7-14-15(9-12)20-23-19-14/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,19,20,23)
• InChIKey: MFYBVNSXQURHNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.215336
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7311371
• LogD (pH = 7.4): 0.19486544
• Log P: 0.16318528
• Molar Refractivity: 104.9502 cm^3
• Polarizability: 39.42769 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.05
• LOG S: -3.15
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 4