N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-1-phenylcyclopropane-1-carboxamide

• ChemBase ID: 691860
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2[nH]nc(c2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCC(C1)CNC(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-15-11-18(23-22-15)14-24-10-7-16(13-24)12-21-19(25)20(8-9-20)17-5-3-2-4-6-17/h2-6,11,16H,7-10,12-14H2,1H3,(H,21,25)(H,22,23)
• InChIKey: PJQVOAYFPLKPSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-1-phenylcyclopropane-1-carboxamide
• IUPAC Traditional name: N-({1-[(5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}methyl)-1-phenylcyclopropane-1-carboxamide
• Synonyms: N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-1-phenylcyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.564486
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.50800943
• LogD (pH = 7.4): 1.2356789
• Log P: 1.8274256
• Molar Refractivity: 99.6961 cm^3
• Polarizability: 38.18105 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.36
• LOG S: -2.83
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6