N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]acetamide

• ChemBase ID: 430555
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1CC(=O)Nc1cn(nc1C)C
• InChI: InChI=1S/C18H24N4O2/c1-13-16(11-21(2)20-13)19-18(23)12-22-9-5-8-17(22)14-6-4-7-15(10-14)24-3/h4,6-7,10-11,17H,5,8-9,12H2,1-3H3,(H,19,23)
• InChIKey: NEGLGKXZVOHTEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]acetamide
• IUPAC Traditional name: N-(1,3-dimethylpyrazol-4-yl)-2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]acetamide
• Synonyms: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[2-(3-methoxyphenyl)-1-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.327348
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22655658
• LogD (pH = 7.4): 1.5603887
• Log P: 1.6940513
• Molar Refractivity: 106.1319 cm^3
• Polarizability: 35.813316 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -3.57
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5