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

• ChemBase编号: 662362
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN(Cc1n(ccn1)C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN(Cc1nccn1C)C
• InChI: InChI=1S/C19H25N5O3/c1-23(12-17-20-6-7-24(17)2)11-14-10-21-22-18(14)13-8-15(25-3)19(27-5)16(9-13)26-4/h6-10H,11-12H2,1-5H3,(H,21,22)
• InChIKey: BFWKHMFHUUBCMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.443777
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.46441618
• LogD (pH = 7.4): 1.5840303
• Log P: 1.6817341
• 摩尔折射率: 104.233 cm^3
• 极化性: 40.85277 Å^3
• 极化表面积: 77.43 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: 7
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.84
• 极化表面积: 77.43 Å^2
• 可自由旋转的化学键: 5