N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 864498
• Molecular Formular: C24H36N4O2
• Molecular Mass: 412.56824
• Monoisotopic Mass: 412.28382641
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C24H36N4O2/c1-18(2)21-15-22(27(4)25-21)24(29)26(3)16-19-9-8-13-28(17-19)14-12-20-10-6-7-11-23(20)30-5/h6-7,10-11,15,18-19H,8-9,12-14,16-17H2,1-5H3
• InChIKey: DDQMEILYBVEZBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-isopropyl-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethylpyrazole-3-carboxamide
• Synonyms: 3-isopropyl-N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N,1-dimethyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.21228226
• LogD (pH = 7.4): 1.8355782
• Log P: 3.3784184
• Molar Refractivity: 133.5047 cm^3
• Polarizability: 46.58838 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.88
• LOG S: -4.83
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6