N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine

• ChemBase编号: 791893
• 分子式: C23H24N6O3
• 平均质量: 432.47506
• 单一同位素质量: 432.19098866
• SMILES: n1(ncc(c1)CNc1nc(c2cc(c(c(c2)OC)OC)OC)cnn1)c1c(C)cccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)NCc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C23H24N6O3/c1-15-7-5-6-8-19(15)29-14-16(12-26-29)11-24-23-27-18(13-25-28-23)17-9-20(30-2)22(32-4)21(10-17)31-3/h5-10,12-14H,11H2,1-4H3,(H,24,27,28)
• InChIKey: OISOHTGIKNNSKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.735831
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 3.1051722
• LogD (pH = 7.4): 3.105301
• Log P: 3.1053045
• 摩尔折射率: 124.8947 cm^3
• 极化性: 47.577312 Å^3
• 极化表面积: 96.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.44
• LOG S: -6.05
• 极化表面积: 96.21 Å^2
• 可自由旋转的化学键: 5