1-(1H-indazol-6-yl)-3-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]urea

• ChemBase ID: 554819
• Molecular Formular: C16H21N7O
• Molecular Mass: 327.38424
• Monoisotopic Mass: 327.18075833
• SMILES: c1(ncnn1C)C(NC(=O)Nc1cc2[nH]ncc2cc1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)Nc1ccc2c(c1)[nH]nc2)C
• InChI: InChI=1S/C16H21N7O/c1-10(2)6-14(15-17-9-19-23(15)3)21-16(24)20-12-5-4-11-8-18-22-13(11)7-12/h4-5,7-10,14H,6H2,1-3H3,(H,18,22)(H2,20,21,24)
• InChIKey: RTJIQOKGDZRYTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indazol-6-yl)-3-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]urea
• IUPAC Traditional name: 1-(1H-indazol-6-yl)-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea
• Synonyms: N-1H-indazol-6-yl-N'-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.838494
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7859409
• LogD (pH = 7.4): 1.7859868
• Log P: 1.786003
• Molar Refractivity: 104.6941 cm^3
• Polarizability: 35.299175 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.78
• LOG S: -3.11
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 5