[(3,5-dimethyl-1H-pyrazol-4-yl)methyl][(1-ethyl-3-methyl-1H-pyrazol-5-yl)methyl]methylamine

• ChemBase编号: 349067
• 分子式: C14H23N5
• 平均质量: 261.36592
• 单一同位素质量: 261.19534576
• SMILES: c1(c([nH]nc1C)C)CN(Cc1n(nc(c1)C)CC)C
• Canonical SMILES: CCn1nc(cc1CN(Cc1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C14H23N5/c1-6-19-13(7-10(2)17-19)8-18(5)9-14-11(3)15-16-12(14)4/h7H,6,8-9H2,1-5H3,(H,15,16)
• InChIKey: MZGHBLJHWURWCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl][(1-ethyl-3-methyl-1H-pyrazol-5-yl)methyl]methylamine
• IUPAC传统名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl][(2-ethyl-5-methylpyrazol-3-yl)methyl]methylamine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 15.047297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.35198453
• LogD (pH = 7.4): 0.9783248
• Log P: 1.1102705
• 摩尔折射率: 90.7629 cm^3
• 极化性: 29.469555 Å^3
• 极化表面积: 49.74 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: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.46
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4