1-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-3-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]urea

• ChemBase ID: 478836
• Molecular Formular: C16H21N7OS
• Molecular Mass: 359.44924
• Monoisotopic Mass: 359.15282933
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1n(ncc1)Cc1sccc1)C
• Canonical SMILES: O=C(Nc1ccnn1Cc1cccs1)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C16H21N7OS/c1-12-19-13(2)22(21-12)9-4-7-17-16(24)20-15-6-8-18-23(15)11-14-5-3-10-25-14/h3,5-6,8,10H,4,7,9,11H2,1-2H3,(H2,17,20,24)
• InChIKey: AZSGIHPYJXWOLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-3-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]urea
• IUPAC Traditional name: 1-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea
• Synonyms: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-N'-[1-(2-thienylmethyl)-1H-pyrazol-5-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.300616
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5097806
• LogD (pH = 7.4): 1.5107781
• Log P: 1.5107913
• Molar Refractivity: 120.2506 cm^3
• Polarizability: 35.956448 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.97
• LOG S: -2.65
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 7