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

• ChemBase ID: 771546
• Molecular Formular: C18H28N8O
• Molecular Mass: 372.46792
• Monoisotopic Mass: 372.23860756
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)c2cc([nH]n2)N)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1n[nH]c(c1)N)CN1CCCCC1
• InChI: InChI=1S/C18H28N8O/c1-24-16(12-25-7-3-2-4-8-25)22-23-17(24)13-6-5-9-26(11-13)18(27)14-10-15(19)21-20-14/h10,13H,2-9,11-12H2,1H3,(H3,19,20,21)
• InChIKey: GLZKOOFEJMAGOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.664782
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6305704
• LogD (pH = 7.4): -0.33875957
• Log P: -0.22000429
• Molar Refractivity: 106.3612 cm^3
• Polarizability: 38.767998 Å^3
• Polar Surface Area: 108.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.76
• LOG S: -2.58
• Polar Surface Area: 108.96 Å^2
• Rotatable Bonds: 4