3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

• ChemBase ID: 510684
• Molecular Formular: C16H22N6OS
• Molecular Mass: 346.45048
• Monoisotopic Mass: 346.15758035
• SMILES: s1c(NC(=O)N(Cc2n[nH]c3c2CCCC3)C)nnc1C1CCC1
• Canonical SMILES: CN(C(=O)Nc1nnc(s1)C1CCC1)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H22N6OS/c1-22(9-13-11-7-2-3-8-12(11)18-19-13)16(23)17-15-21-20-14(24-15)10-5-4-6-10/h10H,2-9H2,1H3,(H,18,19)(H,17,21,23)
• InChIKey: XGULRINYKRZJFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
• IUPAC Traditional name: 3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
• Synonyms: N'-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.288699
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.457846
• LogD (pH = 7.4): 2.457431
• Log P: 2.4579654
• Molar Refractivity: 95.928 cm^3
• Polarizability: 34.624023 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: 2.43
• LOG S: -3.8
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4