N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 480151
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: n1n(c(c(c1C)CCC(=O)NCCc1c(n(nc1C)CC)C)C)C
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)CCc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C18H29N5O/c1-7-23-15(5)17(13(3)21-23)10-11-19-18(24)9-8-16-12(2)20-22(6)14(16)4/h7-11H2,1-6H3,(H,19,24)
• InChIKey: BXVXLBYVAMQRHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-(trimethylpyrazol-4-yl)propanamide
• Synonyms: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.685676
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3549656
• LogD (pH = 7.4): 1.3597603
• Log P: 1.3598216
• Molar Refractivity: 120.0909 cm^3
• Polarizability: 36.3659 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -2.92
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7