[(4-chloro-1-methyl-1H-indazol-3-yl)methyl](methyl)[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase编号: 538461
• 分子式: C15H18ClN5
• 平均质量: 303.78992
• 单一同位素质量: 303.12507328
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN(CCn1nccc1)C
• Canonical SMILES: CN(Cc1nn(c2c1c(Cl)ccc2)C)CCn1cccn1
• InChI: InChI=1S/C15H18ClN5/c1-19(9-10-21-8-4-7-17-21)11-13-15-12(16)5-3-6-14(15)20(2)18-13/h3-8H,9-11H2,1-2H3
• InChIKey: BROSOLVGIKZRBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-1-methyl-1H-indazol-3-yl)methyl](methyl)[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: [(4-chloro-1-methylindazol-3-yl)methyl](methyl)[2-(pyrazol-1-yl)ethyl]amine
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-N-methyl-2-(1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.47335035
• LogD (pH = 7.4): 2.0204866
• Log P: 2.276478
• 摩尔折射率: 107.1068 cm^3
• 极化性: 33.490074 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: 2.64
• LOG S: -2.66
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5