{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase编号: 333591
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN(Cc1nc2c([nH]1)c(ccc2)C)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)c(C)ccc2)Cc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21N5O2/c1-13-4-3-5-16-20(13)24-19(23-16)11-26(2)10-15-9-22-25-21(15)14-6-7-17-18(8-14)28-12-27-17/h3-9H,10-12H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: OUOHGIYJFYXKCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]amine
• 别名: 1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 11.863868
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8171891
• LogD (pH = 7.4): 3.2726893
• Log P: 3.4724548
• 摩尔折射率: 106.7105 cm^3
• 极化性: 43.29576 Å^3
• 极化表面积: 79.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.14
• LOG S: -3.32
• 极化表面积: 79.06 Å^2
• 可自由旋转的化学键: 5