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

• ChemBase ID: 376487
• Molecular Formular: C18H31N5O2
• Molecular Mass: 349.47104
• Monoisotopic Mass: 349.24777526
• SMILES: N1(C(=O)c2cn(nc2)CC)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1cnn(c1)CC
• InChI: InChI=1S/C18H31N5O2/c1-3-23-13-15(9-19-23)18(25)22-11-16(17(12-22)14-24)10-21-6-4-5-20(2)7-8-21/h9,13,16-17,24H,3-8,10-12,14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: ICSZCZGMUXWIHX-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.601505
• LogD (pH = 7.4): -3.040716
• Log P: -0.98276854
• Molar Refractivity: 111.3681 cm^3
• Polarizability: 37.902554 Å^3
• Polar Surface Area: 64.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.58
• LOG S: -1.71
• Polar Surface Area: 64.84 Å^2
• Rotatable Bonds: 5