(3S,4S)-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-{methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}pyrrolidin-3-ol

• ChemBase ID: 425356
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: c1(nc2c(n1C)cccc2)CN1C[C@@H]([C@H](C1)O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN([C@H]1CN(C[C@@H]1O)Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C21H30N6O/c1-4-7-15-10-16(24-23-15)11-25(2)19-12-27(13-20(19)28)14-21-22-17-8-5-6-9-18(17)26(21)3/h5-6,8-10,19-20,28H,4,7,11-14H2,1-3H3,(H,23,24)/t19-,20-/m0/s1
• InChIKey: HZISBBLWTXEVGE-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-{methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-4-{methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4-{methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.980082
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.07132154
• LogD (pH = 7.4): 1.7333068
• Log P: 2.0510764
• Molar Refractivity: 111.4702 cm^3
• Polarizability: 44.094875 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.89
• LOG S: -3.45
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 7