3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-N-[2-(pyridin-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 414073
• Molecular Formular: C23H31N5O
• Molecular Mass: 393.52514
• Monoisotopic Mass: 393.25286064
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCc1ncccc1)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCc1ccccn1)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H31N5O/c1-2-14-28-21-10-9-19(25-13-11-18-8-4-5-12-24-18)17-20(21)22(26-28)23(29)27-15-6-3-7-16-27/h2,4-5,8,12,19,25H,1,3,6-7,9-11,13-17H2
• InChIKey: FOVSOXHJOWWRPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-N-[2-(pyridin-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-N-[2-(pyridin-2-yl)ethyl]-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-3-(1-piperidinylcarbonyl)-N-[2-(2-pyridinyl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5427068
• LogD (pH = 7.4): 0.5331811
• Log P: 2.647178
• Molar Refractivity: 127.0141 cm^3
• Polarizability: 44.04809 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.06
• LOG S: -5.29
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7