propyl 2-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]acetate

• ChemBase编号: 694178
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(cn(nc1)C)C1=CCN(CC(=O)OCCC)CC1
• Canonical SMILES: CCCOC(=O)CN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C14H21N3O2/c1-3-8-19-14(18)11-17-6-4-12(5-7-17)13-9-15-16(2)10-13/h4,9-10H,3,5-8,11H2,1-2H3
• InChIKey: RRGJVIJSLIYJLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 2-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]acetate
• IUPAC传统名: propyl 2-[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]acetate
• 别名: propyl [4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.77874404
• LogD (pH = 7.4): 1.26971
• Log P: 1.2814877
• 摩尔折射率: 86.4994 cm^3
• 极化性: 28.70889 Å^3
• 极化表面积: 47.36 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: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -1.81
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6