[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl](ethyl)[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase编号: 649570
• 分子式: C12H18ClN5
• 平均质量: 267.75782
• 单一同位素质量: 267.12507328
• SMILES: c1(c(c(n[nH]1)C)Cl)CN(CCn1nccc1)CC
• Canonical SMILES: CCN(Cc1[nH]nc(c1Cl)C)CCn1cccn1
• InChI: InChI=1S/C12H18ClN5/c1-3-17(7-8-18-6-4-5-14-18)9-11-12(13)10(2)15-16-11/h4-6H,3,7-9H2,1-2H3,(H,15,16)
• InChIKey: HCFNYJVRABOHNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl](ethyl)[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: [(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl](ethyl)[2-(pyrazol-1-yl)ethyl]amine
• 别名: N-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-N-ethyl-2-(1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 13.743339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4249422
• LogD (pH = 7.4): 1.4096968
• Log P: 1.4606314
• 摩尔折射率: 85.3029 cm^3
• 极化性: 27.869446 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.17
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6