5-methyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 373344
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(n[nH]c(c1)C)C(=O)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)C)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C16H21N5O/c1-12-9-15(20-19-12)16(22)18-14-6-4-8-21(11-14)10-13-5-2-3-7-17-13/h2-3,5,7,9,14H,4,6,8,10-11H2,1H3,(H,18,22)(H,19,20)
• InChIKey: KTJBXTNMAWXALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-methyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-methyl-N-[1-(2-pyridinylmethyl)-3-piperidinyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.007097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0067327986
• LogD (pH = 7.4): 0.9600074
• Log P: 1.0096395
• Molar Refractivity: 85.662 cm^3
• Polarizability: 32.285435 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.32
• LOG S: -3.29
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4