1-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]urea

• ChemBase ID: 757093
• Molecular Formular: C14H21N7OS
• Molecular Mass: 335.42784
• Monoisotopic Mass: 335.15282933
• SMILES: c1(n(nc(c1)C)C(C1CC1)C)NC(=O)NCCc1sc(nn1)N
• Canonical SMILES: O=C(Nc1cc(nn1C(C1CC1)C)C)NCCc1nnc(s1)N
• InChI: InChI=1S/C14H21N7OS/c1-8-7-11(21(20-8)9(2)10-3-4-10)17-14(22)16-6-5-12-18-19-13(15)23-12/h7,9-10H,3-6H2,1-2H3,(H2,15,19)(H2,16,17,22)
• InChIKey: HIBLOIRKFFWDPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]urea
• IUPAC Traditional name: 1-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]urea
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.248696
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6112741
• LogD (pH = 7.4): 0.6117757
• Log P: 0.61178267
• Molar Refractivity: 101.7473 cm^3
• Polarizability: 32.90013 Å^3
• Polar Surface Area: 110.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.37
• LOG S: -2.82
• Polar Surface Area: 110.75 Å^2
• Rotatable Bonds: 6