1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-(5-PYRROLIDIN-2-YL-1H-PYRAZOL-3-YL)-U
Thuốc Gốc
Small Molecule
CTHH: C19H22N6O2
PTK: 366.417
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
366.417
Monoisotopic mass
366.180423978
InChI
InChI=1S/C19H22N6O2/c26-18-11-4-1-5-13(17(11)15-7-3-9-25(15)18)21-19(27)22-16-10-14(23-24-16)12-6-2-8-20-12/h1,4-5,10,12,15,20H,2-3,6-9H2,(H3,21,22,23,24,27)/t12-,15-/m0/s1
InChI Key
InChIKey=IWOOJEZSDPRYAZ-WFASDCNBSA-N
IUPAC Name
3-[(9bS)-5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-9-yl]-1-{5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl}urea
Traditional IUPAC Name
3-[(9bS)-5-oxo-1H,2H,3H,9bH-benzo[a]pyrrolizin-9-yl]-1-{5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl}urea
SMILES
[H][C@]1(CCCN1)C1=CC(NC(=O)NC2=CC=CC3=C2[C@]2([H])CCCN2C3=O)=NN1
Độ hòa tan
3.95e-02 g/l
logP
1.32
logS
-4
pKa (strongest acidic)
10.63
pKa (Strongest Basic)
9.17
PSA
102.15 Å2
Refractivity
105.03 m3·mol-1
Polarizability
39.94 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
4
H Bond Donor Count
4
Physiological Charge
1
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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