2-{4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}-N,N-dimethylacetamide

• ChemBase编号: 645121
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(ncc(c1)C1=CCN(CC(=O)N(C)C)CC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(N(C)C)CN1CCC(=CC1)c1cnn(c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H24N4O3/c1-22(2)20(25)14-23-7-5-15(6-8-23)16-12-21-24(13-16)17-3-4-18-19(11-17)27-10-9-26-18/h3-5,11-13H,6-10,14H2,1-2H3
• InChIKey: ZEQLQTBVFIPLIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}-N,N-dimethylacetamide
• 别名: 2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3473711
• LogD (pH = 7.4): 0.9480739
• Log P: 1.0677638
• 摩尔折射率: 104.489 cm^3
• 极化性: 40.122772 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.13
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4