4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID
Thuốc Gốc
Small Molecule
CTHH: C25H27N3O2
PTK: 401.5008
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
401.5008
Monoisotopic mass
401.210327123
InChI
InChI=1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)/t15-,20-
InChI Key
InChIKey=MEDLHZCDTXWLOC-SGNKCFNYSA-N
IUPAC Name
4-[6-({[(1r,4r)-4-methylcyclohexyl]amino}methyl)-1H,4H-indeno[1,2-c]pyrazol-3-yl]benzoic acid
Traditional IUPAC Name
4-[6-({[(1r,4r)-4-methylcyclohexyl]amino}methyl)-1H,4H-indeno[1,2-c]pyrazol-3-yl]benzoic acid
SMILES
[H][C@]1(C)CC[C@@]([H])(CC1)NCC1=CC2=C(C=C1)C1=C(C2)C(=NN1)C1=CC=C(C=C1)C(O)=O
Độ hòa tan
2.81e-03 g/l
logP
2.82
logS
-5.2
pKa (strongest acidic)
3.89
pKa (Strongest Basic)
10.43
PSA
78.01 Å2
Refractivity
119.27 m3·mol-1
Polarizability
47.56 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
0
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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