5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]-N-[2-(1H-pyrazol-4-yl)ethyl]pyridin-2-amine

• ChemBase ID: 790998
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(NCCc2c[nH]nc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCCc1c[nH]nc1)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C20H25N7O/c28-20(26-10-5-16(6-11-26)15-27-9-1-7-25-27)18-2-3-19(22-14-18)21-8-4-17-12-23-24-13-17/h1-3,7,9,12-14,16H,4-6,8,10-11,15H2,(H,21,22)(H,23,24)
• InChIKey: OHOCABVFSVAHCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]-N-[2-(1H-pyrazol-4-yl)ethyl]pyridin-2-amine
• IUPAC Traditional name: 5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-N-[2-(1H-pyrazol-4-yl)ethyl]pyridin-2-amine
• Synonyms: N-[2-(1H-pyrazol-4-yl)ethyl]-5-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5154915
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0083923
• LogD (pH = 7.4): 1.1345719
• Log P: 1.136463
• Molar Refractivity: 121.5776 cm^3
• Polarizability: 40.069214 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.78
• LOG S: -5.21
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 7