N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase ID: 396696
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(noc2c1CCCC2)C(=O)NCC1CN(Cc2[nH]nc(c2)C)CC1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCC(C1)CNC(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C18H25N5O2/c1-12-8-14(21-20-12)11-23-7-6-13(10-23)9-19-18(24)17-15-4-2-3-5-16(15)25-22-17/h8,13H,2-7,9-11H2,1H3,(H,19,24)(H,20,21)
• InChIKey: RMLREXSTUDVKMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC Traditional name: N-({1-[(5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}methyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• Synonyms: N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.498053
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0295461
• LogD (pH = 7.4): 0.68372697
• Log P: 1.178729
• Molar Refractivity: 96.9551 cm^3
• Polarizability: 35.67876 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.83
• LOG S: -2.41
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 5