(prop-2-en-1-yl)(prop-2-yn-1-yl){[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 841005
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN(CC#C)CC=C
• Canonical SMILES: C=CCN(Cc1c[nH]nc1c1cc(OC)c(c(c1)OC)OC)CC#C
• InChI: InChI=1S/C19H23N3O3/c1-6-8-22(9-7-2)13-15-12-20-21-18(15)14-10-16(23-3)19(25-5)17(11-14)24-4/h1,7,10-12H,2,8-9,13H2,3-5H3,(H,20,21)
• InChIKey: JZIHEZGANFAHOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (prop-2-en-1-yl)(prop-2-yn-1-yl){[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: prop-2-en-1-yl(prop-2-yn-1-yl){[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
• 别名: N-2-propyn-1-yl-N-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-propen-1-amine

理论计算性质

JChem

• Acid pKa: 14.443369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64207864
• LogD (pH = 7.4): 2.3198137
• Log P: 2.7382214
• 摩尔折射率: 99.1848 cm^3
• 极化性: 38.720467 Å^3
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -1.68
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 7