3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(2-methyl-1H-1,3-benzodiazol-6-yl)urea

• ChemBase ID: 726959
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1c([nH]c2c1ccc(c2)NC(=O)NCCCn1c(C2CC2)ccn1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)[nH]c(n2)C)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C18H22N6O/c1-12-21-15-6-5-14(11-16(15)22-12)23-18(25)19-8-2-10-24-17(7-9-20-24)13-3-4-13/h5-7,9,11,13H,2-4,8,10H2,1H3,(H,21,22)(H2,19,23,25)
• InChIKey: GVVROBMHNPSPJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(2-methyl-1H-1,3-benzodiazol-6-yl)urea
• IUPAC Traditional name: 3-[3-(5-cyclopropylpyrazol-1-yl)propyl]-1-(2-methyl-3H-1,3-benzodiazol-5-yl)urea
• Synonyms: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-N'-(2-methyl-1H-benzimidazol-6-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.376245
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.61967385
• LogD (pH = 7.4): 1.3879541
• Log P: 1.423281
• Molar Refractivity: 108.0465 cm^3
• Polarizability: 37.21916 Å^3
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.99
• LOG S: -3.37
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 6