[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl][1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 606779
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: n1(c(c(cn1)C(NCc1c(cc2c(c1)OCO2)Cl)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C20H20ClN3O2/c1-13(17-11-23-24(14(17)2)16-6-4-3-5-7-16)22-10-15-8-19-20(9-18(15)21)26-12-25-19/h3-9,11,13,22H,10,12H2,1-2H3
• InChIKey: KENXBRKRILOGCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl][1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl][1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amine
• 别名: N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9686102
• LogD (pH = 7.4): 3.6706076
• Log P: 4.185301
• 摩尔折射率: 102.4205 cm^3
• 极化性: 40.13232 Å^3
• 极化表面积: 48.31 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: 1
• Log P: 3.6
• LOG S: -4.33
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5