{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(1H-pyrazol-3-ylmethyl)amine

• ChemBase编号: 597411
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: n1(ncc(c1)CN(Cc1n[nH]cc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN(Cc1cc[nH]n1)C
• InChI: InChI=1S/C16H19N5O/c1-20(12-14-7-8-17-19-14)10-13-9-18-21(11-13)15-5-3-4-6-16(15)22-2/h3-9,11H,10,12H2,1-2H3,(H,17,19)
• InChIKey: SWWOYCHPRPQNFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(1H-pyrazol-3-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)(1H-pyrazol-3-ylmethyl)amine
• 别名: 1-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-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): 1.0887207
• LogD (pH = 7.4): 1.9196343
• Log P: 1.9529188
• 摩尔折射率: 87.2034 cm^3
• 极化性: 33.37686 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: 2.2
• LOG S: -2.24
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6