ethyl 3-{4-[1-(carbamoylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}benzoate

• ChemBase编号: 837707
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1(ncc(c1)C1=CCN(CC(=O)N)CC1)c1cc(C(=O)OCC)ccc1
• Canonical SMILES: CCOC(=O)c1cccc(c1)n1ncc(c1)C1=CCN(CC1)CC(=O)N
• InChI: InChI=1S/C19H22N4O3/c1-2-26-19(25)15-4-3-5-17(10-15)23-12-16(11-21-23)14-6-8-22(9-7-14)13-18(20)24/h3-6,10-12H,2,7-9,13H2,1H3,(H2,20,24)
• InChIKey: SGKXTZJHSJZRFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{4-[1-(carbamoylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}benzoate
• IUPAC传统名: ethyl 3-{4-[1-(carbamoylmethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl}benzoate
• 别名: ethyl 3-{4-[1-(2-amino-2-oxoethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}benzoate

理论计算性质

JChem

• Acid pKa: 15.852495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3969448
• LogD (pH = 7.4): 1.4121915
• Log P: 1.4675641
• 摩尔折射率: 100.5121 cm^3
• 极化性: 38.396103 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.05
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 7