3-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-1-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]urea

• ChemBase ID: 780015
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(n(ncc1)CC1CC1)NC(=O)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(NC(=O)Nc1ccnn1CC1CC1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H27N5O/c1-15(12-24-11-9-17-4-2-3-5-18(17)14-24)22-20(26)23-19-8-10-21-25(19)13-16-6-7-16/h2-5,8,10,15-16H,6-7,9,11-14H2,1H3,(H2,22,23,26)
• InChIKey: TYUPJXWKLDATNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-1-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]urea
• IUPAC Traditional name: 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-1-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]urea
• Synonyms: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-N'-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.319141
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1253413
• LogD (pH = 7.4): 1.8902122
• Log P: 2.5983963
• Molar Refractivity: 114.9532 cm^3
• Polarizability: 39.22838 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.19
• LOG S: -4.5
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6