3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE
Thuốc Gốc
Small Molecule
CTHH: C23H24N6
PTK: 384.4769
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
384.4769
Monoisotopic mass
384.206244798
InChI
InChI=1S/C23H24N6/c24-12-15-5-7-29(8-6-15)14-17-2-4-20-18(9-17)11-22(26-20)23-19-3-1-16(13-25)10-21(19)27-28-23/h1-4,9-11,15,26H,5-8,12,14,24H2,(H,27,28)
InChI Key
InChIKey=WBKUBPBCFYCSRT-UHFFFAOYSA-N
IUPAC Name
3-(5-{[4-(aminomethyl)piperidin-1-yl]methyl}-1H-indol-2-yl)-1H-indazole-6-carbonitrile
Traditional IUPAC Name
3-(5-{[4-(aminomethyl)piperidin-1-yl]methyl}-1H-indol-2-yl)-1H-indazole-6-carbonitrile
SMILES
NCC1CCN(CC2=CC3=C(NC(=C3)C3=NNC4=C3C=CC(=C4)C#N)C=C2)CC1
Độ hòa tan
1.16e-02 g/l
logP
2.82
logS
-4.5
pKa (strongest acidic)
13.02
pKa (Strongest Basic)
10.28
PSA
97.52 Å2
Refractivity
116.27 m3·mol-1
Polarizability
44.59 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
2
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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