2-{1-[(3-methylpyridin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole

• ChemBase编号: 603927
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: c1(c2nnn(c2)Cc2ncccc2C)nc2c(n1CC=C)cccc2
• Canonical SMILES: C=CCn1c(nc2c1cccc2)c1nnn(c1)Cc1ncccc1C
• InChI: InChI=1S/C19H18N6/c1-3-11-25-18-9-5-4-8-15(18)21-19(25)17-13-24(23-22-17)12-16-14(2)7-6-10-20-16/h3-10,13H,1,11-12H2,2H3
• InChIKey: ODTOECHZZSZBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methylpyridin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(3-methylpyridin-2-yl)methyl]-1,2,3-triazol-4-yl}-1-(prop-2-en-1-yl)-1,3-benzodiazole
• 别名: 1-allyl-2-{1-[(3-methylpyridin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6349003
• LogD (pH = 7.4): 3.7716713
• Log P: 3.7737286
• 摩尔折射率: 117.9926 cm^3
• 极化性: 38.403194 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.74
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5