2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMI
Thuốc Gốc
Small Molecule
CTHH: C24H31N5O2
PTK: 421.5352
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
421.5352
Monoisotopic mass
421.247775261
InChI
InChI=1S/C24H31N5O2/c25-13-15-9-11-29(12-10-15)14-19(30)26-18-8-4-7-17-20(18)24(31)21-22(27-28-23(17)21)16-5-2-1-3-6-16/h4,7-8,15-16H,1-3,5-6,9-14,25H2,(H,26,30)(H,27,28)
InChI Key
InChIKey=AITZHKQVQNLKHI-UHFFFAOYSA-N
IUPAC Name
2-[4-(aminomethyl)piperidin-1-yl]-N-{3-cyclohexyl-4-oxo-2H,4H-indeno[1,2-c]pyrazol-5-yl}acetamide
Traditional IUPAC Name
2-[4-(aminomethyl)piperidin-1-yl]-N-{3-cyclohexyl-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl}acetamide
SMILES
NCC1CCN(CC(=O)NC2=CC=CC3=C2C(=O)C2=C(NN=C32)C2CCCCC2)CC1
Độ hòa tan
7.95e-02 g/l
logP
3.08
logS
-3.7
pKa (strongest acidic)
11.88
pKa (Strongest Basic)
10.21
PSA
104.11 Å2
Refractivity
123.66 m3·mol-1
Polarizability
47.24 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
3
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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