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

• ChemBase编号: 570780
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C21H29N5O3/c1-14(2)26(13-19-22-7-8-25(19)3)12-16-11-23-24-20(16)15-9-17(27-4)21(29-6)18(10-15)28-5/h7-11,14H,12-13H2,1-6H3,(H,23,24)
• InChIKey: CHHKLYPYMOKUNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4435625
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.770038
• LogD (pH = 7.4): 2.2049866
• Log P: 2.455117
• 摩尔折射率: 113.4004 cm^3
• 极化性: 44.53664 Å^3
• 极化表面积: 77.43 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: 7
• 质子供体: 1
• Log P: 1.59
• LOG S: -1.66
• 极化表面积: 77.43 Å^2
• 可自由旋转的化学键: 5