{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)(1H-pyrazol-3-ylmethyl)amine

• ChemBase编号: 486379
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN(Cc1n[nH]cc1)C
• Canonical SMILES: COc1ccc(c(c1)CN(Cc1n[nH]cc1)C)n1cccn1
• InChI: InChI=1S/C16H19N5O/c1-20(12-14-6-8-17-19-14)11-13-10-15(22-2)4-5-16(13)21-9-3-7-18-21/h3-10H,11-12H2,1-2H3,(H,17,19)
• InChIKey: LFYBZNJCBDCBIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)(1H-pyrazol-3-ylmethyl)amine
• IUPAC传统名: {[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}(methyl)(1H-pyrazol-3-ylmethyl)amine
• 别名: 1-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-N-methyl-N-(1H-pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.19096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48963448
• LogD (pH = 7.4): 1.8205563
• Log P: 1.9529188
• 摩尔折射率: 87.2034 cm^3
• 极化性: 33.37023 Å^3
• 极化表面积: 58.97 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: 1
• Log P: 1.76
• LOG S: -1.86
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6