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

• ChemBase编号: 857224
• 分子式: C19H22ClN5
• 平均质量: 355.86448
• 单一同位素质量: 355.15637341
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCN(c2cc(ncc2)C)CC1
• Canonical SMILES: Cc1nccc(c1)N1CCN(CC1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C19H22ClN5/c1-14-12-15(6-7-21-14)25-10-8-24(9-11-25)13-17-19-16(20)4-3-5-18(19)23(2)22-17/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: CHDVGIVQBOQCLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38657144
• LogD (pH = 7.4): 1.4145371
• Log P: 2.6988347
• 摩尔折射率: 113.0976 cm^3
• 极化性: 39.882812 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.42
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3