[(3R,4R)-1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 397380
• Molecular Formular: C18H30ClN5O2
• Molecular Mass: 383.9161
• Monoisotopic Mass: 383.20880291
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C18H30ClN5O2/c1-13-16(19)17(20-22(13)3)18(26)24-10-14(15(11-24)12-25)9-23-6-4-5-21(2)7-8-23/h14-15,25H,4-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: AYPGJVCQDMBQIM-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417323
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.7537766
• LogD (pH = 7.4): -2.18012
• Log P: -0.15012018
• Molar Refractivity: 116.202 cm^3
• Polarizability: 39.770313 Å^3
• Polar Surface Area: 64.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.81
• LOG S: -2.62
• Polar Surface Area: 64.84 Å^2
• Rotatable Bonds: 4