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

• ChemBase编号: 393756
• 分子式: C20H24ClN5
• 平均质量: 369.89106
• 单一同位素质量: 369.17202347
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C20H24ClN5/c1-15-5-4-8-22-17(15)13-25-9-11-26(12-10-25)14-18-20-16(21)6-3-7-19(20)24(2)23-18/h3-8H,9-14H2,1-2H3
• InChIKey: NZOUREKWPIUBTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5308208
• LogD (pH = 7.4): 2.8646863
• Log P: 2.9957106
• 摩尔折射率: 117.1392 cm^3
• 极化性: 42.122223 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -1.07
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4