3-(1-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1H-1,2,3-triazol-4-yl)benzonitrile

• ChemBase编号: 399356
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: n1(nnc(c1)c1cc(C#N)ccc1)C(c1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1C(n1nnc(c1)c1cccc(c1)C#N)C
• InChI: InChI=1S/C16H17N7O/c1-12(16-20-18-11-22(16)6-7-24-2)23-10-15(19-21-23)14-5-3-4-13(8-14)9-17/h3-5,8,10-12H,6-7H2,1-2H3
• InChIKey: ANRKJWSAKUXGPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1H-1,2,3-triazol-4-yl)benzonitrile
• IUPAC传统名: 3-(1-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-1,2,3-triazol-4-yl)benzonitrile
• 别名: 3-(1-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1H-1,2,3-triazol-4-yl)benzonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3733038
• LogD (pH = 7.4): 1.373581
• Log P: 1.3735846
• 摩尔折射率: 101.3489 cm^3
• 极化性: 34.31373 Å^3
• 极化表面积: 94.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.78
• 极化表面积: 94.44 Å^2
• 可自由旋转的化学键: 6