3-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea

• ChemBase ID: 538595
• Molecular Formular: C14H21N7OS
• Molecular Mass: 335.42784
• Monoisotopic Mass: 335.15282933
• SMILES: s1c(nnc1C(CCC)C)NC(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)NCc1nnc2n1CCC2)C
• InChI: InChI=1S/C14H21N7OS/c1-3-5-9(2)12-19-20-14(23-12)16-13(22)15-8-11-18-17-10-6-4-7-21(10)11/h9H,3-8H2,1-2H3,(H2,15,16,20,22)
• InChIKey: KKMGBCKZRPIIIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea
• IUPAC Traditional name: 3-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea
• Synonyms: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.326254
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.108188
• LogD (pH = 7.4): 1.1080751
• Log P: 1.1085687
• Molar Refractivity: 91.4863 cm^3
• Polarizability: 32.6793 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.08
• LOG S: -2.57
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6