1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane

• ChemBase ID: 321008
• Molecular Formular: C14H24ClN5O2S
• Molecular Mass: 361.89066
• Monoisotopic Mass: 361.13392371
• SMILES: S(=O)(=O)(N1CCN(Cc2c(c(n[nH]2)C)Cl)CCC1)N1CCCC1
• Canonical SMILES: Cc1n[nH]c(c1Cl)CN1CCCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C14H24ClN5O2S/c1-12-14(15)13(17-16-12)11-18-5-4-8-20(10-9-18)23(21,22)19-6-2-3-7-19/h2-11H2,1H3,(H,16,17)
• InChIKey: WJEJITQFZAKSPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• Synonyms: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-(pyrrolidin-1-ylsulfonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.743339
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3982405
• LogD (pH = 7.4): -0.10502382
• Log P: -0.099649794
• Molar Refractivity: 92.4587 cm^3
• Polarizability: 36.19515 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.03
• LOG S: -2.17
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 2