N-(1-methyl-1H-pyrazol-5-yl)-5-[1-(4-methylpyridine-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase ID: 590044
• Molecular Formular: C20H21N5O2S
• Molecular Mass: 395.47804
• Monoisotopic Mass: 395.14159594
• SMILES: C(=O)(N1C(c2sc(C(=O)Nc3n(ncc3)C)cc2)CCC1)c1c(ccnc1)C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1cnccc1C)Nc1ccnn1C
• InChI: InChI=1S/C20H21N5O2S/c1-13-7-9-21-12-14(13)20(27)25-11-3-4-15(25)16-5-6-17(28-16)19(26)23-18-8-10-22-24(18)2/h5-10,12,15H,3-4,11H2,1-2H3,(H,23,26)
• InChIKey: MNTFAUPUUXZMSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-pyrazol-5-yl)-5-[1-(4-methylpyridine-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-(2-methylpyrazol-3-yl)-5-[1-(4-methylpyridine-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• Synonyms: N-(1-methyl-1H-pyrazol-5-yl)-5-{1-[(4-methyl-3-pyridinyl)carbonyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.137934
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.365141
• LogD (pH = 7.4): 2.4107523
• Log P: 2.4113815
• Molar Refractivity: 120.0021 cm^3
• Polarizability: 40.15481 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -3.41
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4