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

• ChemBase编号: 430578
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(nc2c(n1C)cccc2)CCNCc1c(n[nH]c1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cn1c(CCNCc2c[nH]nc2c2ccc3c(c2)OCO3)nc2c1cccc2
• InChI: InChI=1S/C21H21N5O2/c1-26-17-5-3-2-4-16(17)24-20(26)8-9-22-11-15-12-23-25-21(15)14-6-7-18-19(10-14)28-13-27-18/h2-7,10,12,22H,8-9,11,13H2,1H3,(H,23,25)
• InChIKey: XASUDQTYTKETSX-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}[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]amine
• 别名: N-{[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-2-(1-methyl-1H-benzimidazol-2-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.47974
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39284402
• LogD (pH = 7.4): 1.0767988
• Log P: 3.0366743
• 摩尔折射率: 105.9707 cm^3
• 极化性: 43.212894 Å^3
• 极化表面积: 76.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.38
• 极化表面积: 76.99 Å^2
• 可自由旋转的化学键: 6