1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-methyl-3-(1,2,3-thiadiazol-5-yl)urea

• ChemBase ID: 703265
• Molecular Formular: C11H14N6OS
• Molecular Mass: 278.33346
• Monoisotopic Mass: 278.0949801
• SMILES: C(=O)(Nc1snnc1)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C1CC1)C)Nc1cnns1
• InChI: InChI=1S/C11H14N6OS/c1-17(11(18)13-10-5-12-16-19-10)6-8-4-9(15-14-8)7-2-3-7/h4-5,7H,2-3,6H2,1H3,(H,13,18)(H,14,15)
• InChIKey: WODARLNVKOAQBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-methyl-3-(1,2,3-thiadiazol-5-yl)urea
• IUPAC Traditional name: 1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-methyl-3-(1,2,3-thiadiazol-5-yl)urea
• Synonyms: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-N'-1,2,3-thiadiazol-5-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.477571
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8127908
• LogD (pH = 7.4): 0.809518
• Log P: 0.81295604
• Molar Refractivity: 72.9699 cm^3
• Polarizability: 26.365044 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.45
• LOG S: -1.61
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4