methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})[1-(trimethyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 744392
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(c(nn(c1C)C)C)C(N(Cc1cc(n2nccc2)ccc1)C)C
• Canonical SMILES: CN(C(c1c(C)nn(c1C)C)C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H25N5/c1-14-19(16(3)23(5)21-14)15(2)22(4)13-17-8-6-9-18(12-17)24-11-7-10-20-24/h6-12,15H,13H2,1-5H3
• InChIKey: SYFJAGDRBIKAJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})[1-(trimethyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: methyl({[3-(pyrazol-1-yl)phenyl]methyl})[1-(trimethylpyrazol-4-yl)ethyl]amine
• 别名: N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0018054273
• LogD (pH = 7.4): 1.7483023
• Log P: 2.9003007
• 摩尔折射率: 110.6384 cm^3
• 极化性: 38.003998 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: 2.96
• LOG S: -3.08
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5