4-chloro-3-{1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazol-2-yl}-1-methyl-1H-indazole

• ChemBase编号: 816619
• 分子式: C17H17ClN6O
• 平均质量: 356.80948
• 单一同位素质量: 356.11523687
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)c1n(ccn1)CCc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)CCn1ccnc1c1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C17H17ClN6O/c1-3-14-20-13(22-25-14)7-9-24-10-8-19-17(24)16-15-11(18)5-4-6-12(15)23(2)21-16/h4-6,8,10H,3,7,9H2,1-2H3
• InChIKey: PPFZQPRAWNKMEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-{1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazol-2-yl}-1-methyl-1H-indazole
• IUPAC传统名: 4-chloro-3-{1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]imidazol-2-yl}-1-methylindazole
• 别名: 4-chloro-3-{1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazol-2-yl}-1-methyl-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4720147
• LogD (pH = 7.4): 3.5567293
• Log P: 3.5579424
• 摩尔折射率: 117.1814 cm^3
• 极化性: 37.212452 Å^3
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.51
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5