1-(2H-1,3-benzodioxol-5-ylmethyl)-5-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl}-1H-1,2,4-triazole

• ChemBase编号: 740379
• 分子式: C17H13ClN6O2
• 平均质量: 368.77712
• 单一同位素质量: 368.07885137
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)c1n(ncn1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)c1ncnn1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H13ClN6O2/c1-10-5-19-16-14(18)15(22-24(16)6-10)17-20-8-21-23(17)7-11-2-3-12-13(4-11)26-9-25-12/h2-6,8H,7,9H2,1H3
• InChIKey: NEGFBYJWUDTHNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-5-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl}-1H-1,2,4-triazole
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-5-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl}-1,2,4-triazole
• 别名: 2-[1-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-yl]-3-chloro-6-methylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2701032
• LogD (pH = 7.4): 3.2701063
• Log P: 3.2701063
• 摩尔折射率: 126.8062 cm^3
• 极化性: 36.17103 Å^3
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.25
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 3