5-(3-methoxyphenoxymethyl)-N-[(2S)-pyrrolidin-2-ylmethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 835321
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NC[C@H]1NCCC1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NC[C@@H]1CCCN1
• InChI: InChI=1S/C17H22N4O3/c1-23-14-5-2-6-15(9-14)24-11-13-8-16(21-20-13)17(22)19-10-12-4-3-7-18-12/h2,5-6,8-9,12,18H,3-4,7,10-11H2,1H3,(H,19,22)(H,20,21)/t12-/m0/s1
• InChIKey: VKYFXIJOSSXUPE-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methoxyphenoxymethyl)-N-[(2S)-pyrrolidin-2-ylmethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(3-methoxyphenoxymethyl)-N-[(2S)-pyrrolidin-2-ylmethyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(3-methoxyphenoxy)methyl]-N-[(2S)-pyrrolidin-2-ylmethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.694689
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0673137
• LogD (pH = 7.4): -1.7210842
• Log P: 0.080011554
• Molar Refractivity: 90.7006 cm^3
• Polarizability: 34.63058 Å^3
• Polar Surface Area: 88.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.16
• LOG S: -2.78
• Polar Surface Area: 88.27 Å^2
• Rotatable Bonds: 7