N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2,2-dimethyl-1-(thiophen-2-yl)cyclopropane-1-carboxamide

• ChemBase ID: 865349
• Molecular Formular: C16H21N3OS
• Molecular Mass: 303.42244
• Monoisotopic Mass: 303.14053331
• SMILES: C1(C(C1)(C)C)(C(=O)NCc1cn(nc1)CC)c1sccc1
• Canonical SMILES: CCn1ncc(c1)CNC(=O)C1(CC1(C)C)c1cccs1
• InChI: InChI=1S/C16H21N3OS/c1-4-19-10-12(9-18-19)8-17-14(20)16(11-15(16,2)3)13-6-5-7-21-13/h5-7,9-10H,4,8,11H2,1-3H3,(H,17,20)
• InChIKey: VWRQNUVHIRMNCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2,2-dimethyl-1-(thiophen-2-yl)cyclopropane-1-carboxamide
• IUPAC Traditional name: N-[(1-ethylpyrazol-4-yl)methyl]-2,2-dimethyl-1-(thiophen-2-yl)cyclopropane-1-carboxamide
• Synonyms: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2,2-dimethyl-1-(2-thienyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.146799
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6720154
• LogD (pH = 7.4): 2.67209
• Log P: 2.672091
• Molar Refractivity: 95.536 cm^3
• Polarizability: 32.356453 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.93
• LOG S: -3.06
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5