1-(propan-2-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 793045
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(cn(nc1)C(C)C)C(=O)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H25N5O/c1-14(2)23-12-15(11-20-23)18(24)21-16-6-9-22(10-7-16)13-17-5-3-4-8-19-17/h3-5,8,11-12,14,16H,6-7,9-10,13H2,1-2H3,(H,21,24)
• InChIKey: BPYBHZGHHSGPDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazole-4-carboxamide
• Synonyms: 1-isopropyl-N-[1-(2-pyridinylmethyl)-4-piperidinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.520558
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.76432765
• LogD (pH = 7.4): 0.67926645
• Log P: 0.8638839
• Molar Refractivity: 105.4885 cm^3
• Polarizability: 35.959053 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.16
• LOG S: -1.73
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5