7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile
Thuốc Gốc
Small Molecule
CTHH: C16H13ClN4
PTK: 296.754
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
296.754
Monoisotopic mass
296.082874143
InChI
InChI=1S/C16H13ClN4/c1-21-9-20-14-6-10(7-18)15(12(8-19)16(14)21)11-4-2-3-5-13(11)17/h2-6,9H,8,19H2,1H3
InChI Key
InChIKey=YJLVMTVZVJSNHG-UHFFFAOYSA-N
IUPAC Name
7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-1,3-benzodiazole-5-carbonitrile
Traditional IUPAC Name
7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1,3-benzodiazole-5-carbonitrile
SMILES
CN1C=NC2=CC(C#N)=C(C(CN)=C12)C1=C(Cl)C=CC=C1
Độ hòa tan
7.16e-02 g/l
logP
2.72
logS
-3.6
pKa (Strongest Basic)
9.73
PSA
67.63 Å2
Refractivity
84 m3·mol-1
Polarizability
30.42 Å3
Rotatable Bond Count
1
H Bond Acceptor Count
3
H Bond Donor Count
1
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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