SP2456
Thuốc Gốc
Small Molecule
CTHH: C25H32Cl2N7O2
PTK: 533.473
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C25H32Cl2N7O2
Phân tử khối
533.473
Monoisotopic mass
532.199453717
InChI
InChI=1S/C25H32Cl2N7O2/c26-18-8-4-7-17(22(18)27)20-13-19(32-33-20)15-9-11-34(12-10-15)21(35)14-30-24(36)23(31-25(28)29)16-5-2-1-3-6-16/h4,7-8,13,15-16,23H,1-3,5-6,9-12,14H2,(H,30,36)(H4,28,29,31)/t23-/m1/s1
InChI Key
InChIKey=LQEJVHAIGZKLBA-HSZRJFAPSA-N
IUPAC Name
(2R)-2-carbamimidamido-2-cyclohexyl-N-(2-{4-[5-(2,3-dichlorophenyl)pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)acetamide
Traditional IUPAC Name
(2R)-2-carbamimidamido-2-cyclohexyl-N-(2-{4-[5-(2,3-dichlorophenyl)pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)acetamide
SMILES
NC(=N)N[C@H](C1CCCCC1)C(=O)NCC(=O)N1CCC(CC1)c1cc(nn1)C1=CC=CC(Cl)=C1Cl
Độ hòa tan
7.38e-03 g/l
logP
2.34
logS
-4.9
pKa (strongest acidic)
12.72
pKa (Strongest Basic)
11.42
PSA
137.09 Å2
Refractivity
150.75 m3·mol-1
Polarizability
56.1 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
7
H Bond Donor Count
4
Physiological Charge
1
Number of Rings
4
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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