1-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]ethyl}-1H-indazole

• ChemBase编号: 458687
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(N2CCN(CCn3ncc4c3cccc4)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)CCn1ncc2c1cccc2)C
• InChI: InChI=1S/C19H24N6/c1-15-13-20-16(2)19(22-15)24-10-7-23(8-11-24)9-12-25-18-6-4-3-5-17(18)14-21-25/h3-6,13-14H,7-12H2,1-2H3
• InChIKey: YCJASCNFVNFQDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]ethyl}-1H-indazole
• IUPAC传统名: 1-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]ethyl}indazole
• 别名: 1-{2-[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]ethyl}-1H-indazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.44006345
• LogD (pH = 7.4): 1.2164748
• Log P: 1.598721
• 摩尔折射率: 111.0395 cm^3
• 极化性: 38.8938 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.76
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4