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

• ChemBase编号: 709385
• 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)CN1CCC(CCn2nccc2)CC1
• Canonical SMILES: Clc1cccc2c1c(CN1CCC(CC1)CCn1cccn1)nn2C
• InChI: InChI=1S/C19H24ClN5/c1-23-18-5-2-4-16(20)19(18)17(22-23)14-24-11-6-15(7-12-24)8-13-25-10-3-9-21-25/h2-5,9-10,15H,6-8,11-14H2,1H3
• InChIKey: LFUWDKUUCLTIPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.074983
• LogD (pH = 7.4): 2.7308083
• Log P: 3.1118553
• 摩尔折射率: 124.0348 cm^3
• 极化性: 40.131573 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: 2.97
• LOG S: -3.34
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5