N-{[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 570483
• Molecular Formular: C13H22N4O2
• Molecular Mass: 266.33938
• Monoisotopic Mass: 266.17427596
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC[C@@H]1[C@H](CNC1)CO
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC[C@H]1CNC[C@@H]1CO
• InChI: InChI=1S/C13H22N4O2/c1-2-3-11-4-12(17-16-11)13(19)15-7-9-5-14-6-10(9)8-18/h4,9-10,14,18H,2-3,5-8H2,1H3,(H,15,19)(H,16,17)/t9-,10-/m1/s1
• InChIKey: SAXMSSUKMAPHLP-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: N-{[(3R*,4R*)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 73.9935 cm^3
• Polarizability: 27.915178 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.753682
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -4.017983
• LogD (pH = 7.4): -3.7510056
• Log P: -1.9465467

供应商提供(Chembridge)

• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 4
• Log P: 0.21
• LOG S: -2.63