N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 858717
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C20H27N5O/c26-20(19-16-8-2-3-9-17(16)23-24-19)22-14-18(15-7-6-10-21-13-15)25-11-4-1-5-12-25/h6-7,10,13,18H,1-5,8-9,11-12,14H2,(H,22,26)(H,23,24)
• InChIKey: FARMIPTWSDKMII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• Synonyms: N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.053492
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.42137346
• LogD (pH = 7.4): 2.0488758
• Log P: 2.3895228
• Molar Refractivity: 103.1492 cm^3
• Polarizability: 38.839897 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.83
• LOG S: -1.19
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5