1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-1-methyl-3-(5-phenyl-1,3,4-thiadiazol-2-yl)urea

• ChemBase ID: 338332
• Molecular Formular: C17H18N6OS
• Molecular Mass: 354.42942
• Monoisotopic Mass: 354.12628023
• SMILES: s1c(NC(=O)N(Cc2n[nH]c(c2)C2CC2)C)nnc1c1ccccc1
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C1CC1)C)Nc1nnc(s1)c1ccccc1
• InChI: InChI=1S/C17H18N6OS/c1-23(10-13-9-14(20-19-13)11-7-8-11)17(24)18-16-22-21-15(25-16)12-5-3-2-4-6-12/h2-6,9,11H,7-8,10H2,1H3,(H,19,20)(H,18,22,24)
• InChIKey: CBGWDSYEPXYOCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.271628
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5421605
• LogD (pH = 7.4): 2.541733
• Log P: 2.5422888
• Molar Refractivity: 109.4181 cm^3
• Polarizability: 36.52835 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.39
• LOG S: -3.83
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5