(cyclopropylmethyl)({3-methyl-1-[2-(thiomorpholin-4-yl)ethyl]-1H-pyrazol-4-yl}methyl)amine

• ChemBase ID: 554289
• Molecular Formular: C15H26N4S
• Molecular Mass: 294.45874
• Monoisotopic Mass: 294.18781785
• SMILES: n1n(cc(c1C)CNCC1CC1)CCN1CCSCC1
• Canonical SMILES: Cc1nn(cc1CNCC1CC1)CCN1CCSCC1
• InChI: InChI=1S/C15H26N4S/c1-13-15(11-16-10-14-2-3-14)12-19(17-13)5-4-18-6-8-20-9-7-18/h12,14,16H,2-11H2,1H3
• InChIKey: HCBBCDNMBQGMGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyclopropylmethyl)({3-methyl-1-[2-(thiomorpholin-4-yl)ethyl]-1H-pyrazol-4-yl}methyl)amine
• IUPAC Traditional name: (cyclopropylmethyl)({3-methyl-1-[2-(thiomorpholin-4-yl)ethyl]pyrazol-4-yl}methyl)amine
• Synonyms: (cyclopropylmethyl){[3-methyl-1-(2-thiomorpholin-4-ylethyl)-1H-pyrazol-4-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.1274376
• LogD (pH = 7.4): -1.2250372
• Log P: 1.2512054
• Molar Refractivity: 98.1221 cm^3
• Polarizability: 33.730175 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.61
• LOG S: -1.71
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 7