2-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-1,3-benzothiazole

• ChemBase编号: 696387
• 分子式: C24H24N4O2S
• 平均质量: 432.53796
• 单一同位素质量: 432.16199703
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1C(c2nc3c(s2)cccc3)CCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CN1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C24H24N4O2S/c1-27-14-17(23(26-27)16-8-9-20-21(13-16)30-12-11-29-20)15-28-10-4-6-19(28)24-25-18-5-2-3-7-22(18)31-24/h2-3,5,7-9,13-14,19H,4,6,10-12,15H2,1H3
• InChIKey: DCQJHLKIVPUIMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-1,3-benzothiazole
• IUPAC传统名: 2-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}pyrrolidin-2-yl)-1,3-benzothiazole
• 别名: 2-(1-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.074168
• LogD (pH = 7.4): 3.8241951
• Log P: 4.44433
• 摩尔折射率: 131.5223 cm^3
• 极化性: 49.058674 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.17
• LOG S: -4.09
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 4