ethyl 3,5-dimethyl-4-{[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl}-1H-pyrrole-2-carboxylate

• ChemBase ID: 588975
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)Nc1sc(nn1)C(CCC)C
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)c1c(C)[nH]c(c1C)C(=O)OCC)C
• InChI: InChI=1S/C17H24N4O3S/c1-6-8-9(3)15-20-21-17(25-15)19-14(22)12-10(4)13(18-11(12)5)16(23)24-7-2/h9,18H,6-8H2,1-5H3,(H,19,21,22)
• InChIKey: YPKFAKHSJLLDCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,5-dimethyl-4-{[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl}-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 3,5-dimethyl-4-{[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]carbamoyl}-1H-pyrrole-2-carboxylate
• Synonyms: ethyl 3,5-dimethyl-4-({[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]amino}carbonyl)-1H-pyrrole-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.053079
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8532915
• LogD (pH = 7.4): 3.8524103
• Log P: 3.8533037
• Molar Refractivity: 100.8412 cm^3
• Polarizability: 36.57642 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.42
• LOG S: -4.78
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 8