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

• ChemBase编号: 637389
• 分子式: C17H16ClN5O
• 平均质量: 341.79484
• 单一同位素质量: 341.10433784
• SMILES: c1(c2n(Cc3nn(c4c3c(Cl)ccc4)C)ccn2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)c1nccn1Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C17H16ClN5O/c1-3-11-9-15(24-21-11)17-19-7-8-23(17)10-13-16-12(18)5-4-6-14(16)22(2)20-13/h4-9H,3,10H2,1-2H3
• InChIKey: VEKHTIDXDMWQEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0365484
• LogD (pH = 7.4): 3.0758724
• Log P: 3.0764022
• 摩尔折射率: 113.6753 cm^3
• 极化性: 36.315838 Å^3
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.6
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 4