1-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea

• ChemBase ID: 428292
• Molecular Formular: C17H28N6O2
• Molecular Mass: 348.44322
• Monoisotopic Mass: 348.22737417
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCC1CCN(C(=O)C2CC2)CC1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C17H28N6O2/c1-11(2)23-12(3)19-16(21-23)20-17(25)18-10-13-6-8-22(9-7-13)15(24)14-4-5-14/h11,13-14H,4-10H2,1-3H3,(H2,18,20,21,25)
• InChIKey: HDGFEOBQPQZRQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea
• IUPAC Traditional name: 1-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)urea
• Synonyms: N-{[1-(cyclopropylcarbonyl)piperidin-4-yl]methyl}-N'-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.690822
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9117574
• LogD (pH = 7.4): 0.91173714
• Log P: 0.9117583
• Molar Refractivity: 108.0655 cm^3
• Polarizability: 35.865696 Å^3
• Polar Surface Area: 92.15 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: 0.46
• LOG S: -2.13
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5