2-{4-[1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}-N,N-dimethylacetamide

• ChemBase编号: 493822
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(cn(nc1)Cc1cc2c(OCO2)cc1)C1=CCN(CC(=O)N(C)C)CC1
• Canonical SMILES: O=C(N(C)C)CN1CCC(=CC1)c1cnn(c1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N4O3/c1-22(2)20(25)13-23-7-5-16(6-8-23)17-10-21-24(12-17)11-15-3-4-18-19(9-15)27-14-26-18/h3-5,9-10,12H,6-8,11,13-14H2,1-2H3
• InChIKey: VIQNGALJGZFJQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{4-[1-(2H-1,3-benzodioxol-5-ylmethyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}-N,N-dimethylacetamide
• 别名: 2-[4-[1-(1,3-benzodioxol-5-ylmethyl)-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): -0.19078313
• LogD (pH = 7.4): 1.1195464
• Log P: 1.2443794
• 摩尔折射率: 114.4528 cm^3
• 极化性: 39.371613 Å^3
• 极化表面积: 59.83 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: 0
• Log P: 0.98
• LOG S: -2.72
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5