1-{2-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3-benzotriazole

• ChemBase编号: 589609
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: n1(nc(nc1CCn1nnc2c1cccc2)C1CC1)c1c(cncc1)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1CCn1nnc2c1cccc2)C1CC1
• InChI: InChI=1S/C19H19N7/c1-13-12-20-10-8-16(13)26-18(21-19(23-26)14-6-7-14)9-11-25-17-5-3-2-4-15(17)22-24-25/h2-5,8,10,12,14H,6-7,9,11H2,1H3
• InChIKey: PIUJSRMXNHZCFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3-benzotriazole
• IUPAC传统名: 1-{2-[5-cyclopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]ethyl}-1,2,3-benzotriazole
• 别名: 1-{2-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3-benzotriazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2272224
• LogD (pH = 7.4): 2.746838
• Log P: 3.2227545
• 摩尔折射率: 110.3568 cm^3
• 极化性: 38.666718 Å^3
• 极化表面积: 74.31 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: 2.31
• LOG S: -3.69
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5