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

• ChemBase编号: 844253
• 分子式: C17H22ClN7
• 平均质量: 359.85648
• 单一同位素质量: 359.16252142
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCN(CCn2ncnc2)CC1
• Canonical SMILES: Clc1cccc2c1c(CN1CCN(CC1)CCn1cncn1)nn2C
• InChI: InChI=1S/C17H22ClN7/c1-22-16-4-2-3-14(18)17(16)15(21-22)11-24-7-5-23(6-8-24)9-10-25-13-19-12-20-25/h2-4,12-13H,5-11H2,1H3
• InChIKey: CXTJQPHOIQEASB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5490575
• LogD (pH = 7.4): 1.0861423
• Log P: 1.437078
• 摩尔折射率: 122.331 cm^3
• 极化性: 38.930706 Å^3
• 极化表面积: 55.01 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: 5
• 质子供体: 0
• Log P: 0.46
• LOG S: -1.21
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 5