3-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl}-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea

• ChemBase ID: 832914
• Molecular Formular: C16H21N7OS2
• Molecular Mass: 391.51424
• Monoisotopic Mass: 391.12490033
• SMILES: c1(sc(nn1)CCn1nc(cc1C)C)NC(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)Nc1nnc(s1)CCn1nc(cc1C)C)C
• InChI: InChI=1S/C16H21N7OS2/c1-10-7-11(2)23(21-10)6-5-14-19-20-15(26-14)18-16(24)22(4)8-13-9-25-12(3)17-13/h7,9H,5-6,8H2,1-4H3,(H,18,20,24)
• InChIKey: MREWINBFFADFTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl}-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
• IUPAC Traditional name: 3-{5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl}-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
• Synonyms: N'-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl}-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.284788
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1612821
• LogD (pH = 7.4): 1.1647168
• Log P: 1.1653053
• Molar Refractivity: 115.2187 cm^3
• Polarizability: 37.822067 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.31
• LOG S: -3.17
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 6