N-{1-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}pyridine-3-carboxamide

• ChemBase ID: 523887
• Molecular Formular: C21H21N7O2
• Molecular Mass: 403.43714
• Monoisotopic Mass: 403.17567295
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(non3)cc2)CC1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C21H21N7O2/c29-21(16-2-1-8-22-13-16)24-20-5-9-23-28(20)17-6-10-27(11-7-17)14-15-3-4-18-19(12-15)26-30-25-18/h1-5,8-9,12-13,17H,6-7,10-11,14H2,(H,24,29)
• InChIKey: VHZCMXWJGHWVNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{2-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]pyrazol-3-yl}pyridine-3-carboxamide
• Synonyms: N-{1-[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.00234
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1965218
• LogD (pH = 7.4): 0.58132327
• Log P: 1.4659111
• Molar Refractivity: 123.7318 cm^3
• Polarizability: 42.854126 Å^3
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.62
• LOG S: -3.73
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 5