4-chloro-3-({2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-1-methyl-1H-indazole

• ChemBase编号: 559266
• 分子式: C19H24ClN5
• 平均质量: 357.88036
• 单一同位素质量: 357.17202347
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C(CCn2cncc2)CCCC1
• Canonical SMILES: Clc1cccc2c1c(CN1CCCCC1CCn1cncc1)nn2C
• InChI: InChI=1S/C19H24ClN5/c1-23-18-7-4-6-16(20)19(18)17(22-23)13-25-10-3-2-5-15(25)8-11-24-12-9-21-14-24/h4,6-7,9,12,14-15H,2-3,5,8,10-11,13H2,1H3
• InChIKey: MEICEFSCZSYQCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-({2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-1-methyl-1H-indazole
• IUPAC传统名: 4-chloro-3-({2-[2-(imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-1-methylindazole
• 别名: 4-chloro-3-({2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinyl}methyl)-1-methyl-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2775224
• LogD (pH = 7.4): 2.2224221
• Log P: 2.923917
• 摩尔折射率: 112.7325 cm^3
• 极化性: 40.13754 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.27
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5