3-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

• ChemBase ID: 456593
• Molecular Formular: C22H37N5O2
• Molecular Mass: 403.56148
• Monoisotopic Mass: 403.29472545
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C22H37N5O2/c1-4-25-12-6-7-19(25)16-23-21(28)9-8-18-10-13-26(14-11-18)22(29)20-15-17(3)24-27(20)5-2/h15,18-19H,4-14,16H2,1-3H3,(H,23,28)
• InChIKey: GKUKHOIFPYYZEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• Synonyms: 3-{1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-N-[(1-ethyl-2-pyrrolidinyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.679265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.042428
• LogD (pH = 7.4): -0.38239178
• Log P: 1.0713089
• Molar Refractivity: 127.3066 cm^3
• Polarizability: 44.249046 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.75
• LOG S: -4.07
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6