4-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase ID: 602329
• Molecular Formular: C18H22N8O
• Molecular Mass: 366.42028
• Monoisotopic Mass: 366.19165736
• SMILES: c1(n(c(nn1)C1CN(C(=O)c2cc(ncc2)N)CCC1)C)Cn1nccc1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C18H22N8O/c1-24-16(12-26-9-3-6-21-26)22-23-17(24)14-4-2-8-25(11-14)18(27)13-5-7-20-15(19)10-13/h3,5-7,9-10,14H,2,4,8,11-12H2,1H3,(H2,19,20)
• InChIKey: KUTUYDANVFVTTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC Traditional name: 4-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-2-amine
• Synonyms: 4-({3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Log P: -0.26197425
• Molar Refractivity: 114.7804 cm^3
• Polarizability: 37.38143 Å^3
• Polar Surface Area: 107.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.38360706
• LogD (pH = 7.4): -0.2637556

供应商提供(Chembridge)

• Log P: -0.57
• LOG S: -2.69
• Polar Surface Area: 107.75 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1