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

• ChemBase ID: 484766
• Molecular Formular: C20H29N5OS
• Molecular Mass: 387.54216
• Monoisotopic Mass: 387.20928157
• SMILES: c1(sc(C(=O)Nc2n[nH]cc2)cc1)C1N(C2CCN(CC2)CCC)CCC1
• Canonical SMILES: CCCN1CCC(CC1)N1CCCC1c1ccc(s1)C(=O)Nc1n[nH]cc1
• InChI: InChI=1S/C20H29N5OS/c1-2-11-24-13-8-15(9-14-24)25-12-3-4-16(25)17-5-6-18(27-17)20(26)22-19-7-10-21-23-19/h5-7,10,15-16H,2-4,8-9,11-14H2,1H3,(H2,21,22,23,26)
• InChIKey: DZJGUWFMPIUOFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(1-propylpiperidin-4-yl)pyrrolidin-2-yl]-N-(1H-pyrazol-3-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-(1-propylpiperidin-4-yl)pyrrolidin-2-yl]-N-(1H-pyrazol-3-yl)thiophene-2-carboxamide
• Synonyms: 5-[1-(1-propyl-4-piperidinyl)-2-pyrrolidinyl]-N-1H-pyrazol-3-yl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.333698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5585514
• LogD (pH = 7.4): 1.0121963
• Log P: 3.1586983
• Molar Refractivity: 112.744 cm^3
• Polarizability: 42.114212 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.54
• LOG S: -4.19
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 6