N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-3-(2,5-dimethoxyphenyl)pyrrolidine-1-carboxamide

• ChemBase ID: 364936
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(NC(=O)N2CC(c3c(ccc(c3)OC)OC)CC2)n(ncc1)CC1CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)Nc1ccnn1CC1CC1)OC
• InChI: InChI=1S/C20H26N4O3/c1-26-16-5-6-18(27-2)17(11-16)15-8-10-23(13-15)20(25)22-19-7-9-21-24(19)12-14-3-4-14/h5-7,9,11,14-15H,3-4,8,10,12-13H2,1-2H3,(H,22,25)
• InChIKey: CCMSTXHSDQVZHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-3-(2,5-dimethoxyphenyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-[2-(cyclopropylmethyl)pyrazol-3-yl]-3-(2,5-dimethoxyphenyl)pyrrolidine-1-carboxamide
• Synonyms: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-3-(2,5-dimethoxyphenyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.236903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2116568
• LogD (pH = 7.4): 2.2117214
• Log P: 2.2117229
• Molar Refractivity: 114.5238 cm^3
• Polarizability: 39.151802 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.9
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6