[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl){[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase ID: 585863
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1n(ccc1)c1cnccc1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C21H29N5O/c1-5-26-18(3)21(17(2)23-26)16-24(12-13-27-4)15-20-9-7-11-25(20)19-8-6-10-22-14-19/h6-11,14H,5,12-13,15-16H2,1-4H3
• InChIKey: CRDFDNZKNUMOMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl){[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC Traditional name: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl){[1-(pyridin-3-yl)pyrrol-2-yl]methyl}amine
• Synonyms: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-N-[(1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.13944414
• LogD (pH = 7.4): 1.9861997
• Log P: 2.371587
• Molar Refractivity: 131.123 cm^3
• Polarizability: 42.373363 Å^3
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.62
• LOG S: -3.11
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 9