4-chloro-1-methyl-3-{[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methyl}-1H-indazole

• ChemBase编号: 591287
• 分子式: C18H21ClN6
• 平均质量: 356.85254
• 单一同位素质量: 356.15162238
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCN(c2nnc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(nn1)N1CCN(CC1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C18H21ClN6/c1-13-6-7-17(21-20-13)25-10-8-24(9-11-25)12-15-18-14(19)4-3-5-16(18)23(2)22-15/h3-7H,8-12H2,1-2H3
• InChIKey: FPAMGEMDZLYTIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-3-{[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methyl}-1H-indazole
• IUPAC传统名: 4-chloro-1-methyl-3-{[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methyl}indazole
• 别名: 4-chloro-1-methyl-3-{[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methyl}-1H-indazole

理论计算性质

Provided by Chembridge

• LOG S: -2.62
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.14

JChem

• 摩尔折射率: 113.2744 cm^3
• 极化性: 38.993816 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5907712
• LogD (pH = 7.4): 2.2912662
• Log P: 2.313522