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

• ChemBase编号: 451174
• 分子式: C15H22ClN5
• 平均质量: 307.82168
• 单一同位素质量: 307.15637341
• SMILES: c1(c(n(nc1CC)C)Cl)CN(C(Cc1nccnc1)C)C
• Canonical SMILES: CCc1nn(c(c1CN(C(Cc1cnccn1)C)C)Cl)C
• InChI: InChI=1S/C15H22ClN5/c1-5-14-13(15(16)21(4)19-14)10-20(3)11(2)8-12-9-17-6-7-18-12/h6-7,9,11H,5,8,10H2,1-4H3
• InChIKey: QBQLIRTUKOMCKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33049545
• LogD (pH = 7.4): 1.2402372
• Log P: 1.5176519
• 摩尔折射率: 96.4232 cm^3
• 极化性: 32.86439 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -1.95
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6