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

• ChemBase编号: 816676
• 分子式: C22H24ClN5O3
• 平均质量: 441.91066
• 单一同位素质量: 441.15676733
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN(Cc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN(Cc1nc2c([nH]1)ccc(c2)Cl)C
• InChI: InChI=1S/C22H24ClN5O3/c1-28(12-20-25-16-6-5-15(23)9-17(16)26-20)11-14-10-24-27-21(14)13-7-18(29-2)22(31-4)19(8-13)30-3/h5-10H,11-12H2,1-4H3,(H,24,27)(H,25,26)
• InChIKey: ONYAPSFNDMSXBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.3788185
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8389128
• LogD (pH = 7.4): 3.281647
• Log P: 3.466831
• 摩尔折射率: 120.0968 cm^3
• 极化性: 48.461285 Å^3
• 极化表面积: 88.29 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: 6
• 质子供体: 2
• Log P: 3.12
• LOG S: -3.35
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 5