N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 719351
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1cccn1C)Cc1noc2c1CCCC2
• InChI: InChI=1S/C18H21N5O2/c1-22-9-5-7-16(22)13-10-14(20-19-13)18(24)23(2)11-15-12-6-3-4-8-17(12)25-21-15/h5,7,9-10H,3-4,6,8,11H2,1-2H3,(H,19,20)
• InChIKey: GQSILFTZNARUEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-methyl-5-(1-methylpyrrol-2-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.345457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1388266
• LogD (pH = 7.4): 2.1341224
• Log P: 2.1388986
• Molar Refractivity: 95.838 cm^3
• Polarizability: 36.13123 Å^3
• Polar Surface Area: 79.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.71
• LOG S: -2.28
• Polar Surface Area: 79.95 Å^2
• Rotatable Bonds: 4