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

• ChemBase编号: 338106
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN(CCn1nc(cc1C)C)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc2c(c1)OCO2)CCn1nc(cc1C)C
• InChI: InChI=1S/C19H23N5O2/c1-13-8-14(2)24(22-13)7-6-23(3)11-16-10-20-21-19(16)15-4-5-17-18(9-15)26-12-25-17/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,20,21)
• InChIKey: CYAJYPFGOPOCJJ-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-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]methylamine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}[2-(3,5-dimethylpyrazol-1-yl)ethyl]methylamine
• 别名: N-{[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 14.477624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3659203
• LogD (pH = 7.4): 1.3997202
• Log P: 2.4356482
• 摩尔折射率: 111.5528 cm^3
• 极化性: 39.28025 Å^3
• 极化表面积: 68.2 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: 1
• Log P: 2.39
• LOG S: -2.97
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 6