{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}[2-(thiophen-2-yl)ethyl]amine

• ChemBase编号: 450096
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CNCCc1sccc1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CNCCc1cccs1
• InChI: InChI=1S/C19H21N3O2S/c1-22-13-15(12-20-7-6-16-3-2-10-25-16)19(21-22)14-4-5-17-18(11-14)24-9-8-23-17/h2-5,10-11,13,20H,6-9,12H2,1H3
• InChIKey: SCLVJQKRVSJEGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}[2-(thiophen-2-yl)ethyl]amine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}[2-(thiophen-2-yl)ethyl]amine
• 别名: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-(2-thienyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23971823
• LogD (pH = 7.4): 1.2173607
• Log P: 3.4316785
• 摩尔折射率: 110.2989 cm^3
• 极化性: 39.360844 Å^3
• 极化表面积: 48.31 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: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.35
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 6