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

• ChemBase编号: 677699
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1(ncc(c1)C1=CCN(CC(=O)N(C)C)CC1)c1cc(c(cc1)C)C
• Canonical SMILES: O=C(N(C)C)CN1CCC(=CC1)c1cnn(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H26N4O/c1-15-5-6-19(11-16(15)2)24-13-18(12-21-24)17-7-9-23(10-8-17)14-20(25)22(3)4/h5-7,11-13H,8-10,14H2,1-4H3
• InChIKey: GUKRFORAKLKDMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1662983
• LogD (pH = 7.4): 2.4617739
• Log P: 2.581474
• 摩尔折射率: 103.614 cm^3
• 极化性: 39.36197 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.56
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4