4-chloro-3-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-1-methyl-1H-indazole

• ChemBase编号: 397028
• 分子式: C17H18ClFN6
• 平均质量: 360.8164232
• 单一同位素质量: 360.12655051
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCN(c2ncc(cn2)F)CC1
• Canonical SMILES: Fc1cnc(nc1)N1CCN(CC1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C17H18ClFN6/c1-23-15-4-2-3-13(18)16(15)14(22-23)11-24-5-7-25(8-6-24)17-20-9-12(19)10-21-17/h2-4,9-10H,5-8,11H2,1H3
• InChIKey: CXZOFEDPBJPJBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-1-methyl-1H-indazole
• IUPAC传统名: 4-chloro-3-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-1-methylindazole
• 别名: 4-chloro-3-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-1-methyl-1H-indazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1200597
• LogD (pH = 7.4): 2.6688168
• Log P: 2.6831145
• 摩尔折射率: 107.4897 cm^3
• 极化性: 36.902283 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.66
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3