benzyl({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 662512
• 分子式: C20H23N3
• 平均质量: 305.41672
• 单一同位素质量: 305.18919775
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(c(c1)C)C)Cc1ccccc1
• InChI: InChI=1S/C20H23N3/c1-15-9-10-18(11-16(15)2)20-19(12-21-22-20)14-23(3)13-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,21,22)
• InChIKey: QCRUNEUWBSLBJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: benzyl({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• 别名: N-benzyl-1-[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.508245
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0249963
• LogD (pH = 7.4): 3.748349
• Log P: 5.003218
• 摩尔折射率: 97.7473 cm^3
• 极化性: 38.386814 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.59
• LOG S: -3.1
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5